[(1S,2S,5R,6R,9R,10R,13S,15S)-5-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] 2-hydroxy-4-methoxy-6-propylbenzoate

C39H56O6 — CID 163066945

IUPAC[(1S,2S,5R,6R,9R,10R,13S,15S)-5-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] 2-hydroxy-4-methoxy-6-propylbenzoate
SMILESCCCc1cc(OC)cc(O)c1C(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)C=C[C@H](C)C(C)C)CC[C@@H]4[C@@]34C=C[C@]2(C1)OO4
InChIInChI=1S/C39H56O6/c1-9-10-27-21-29(42-8)22-31(40)34(27)35(41)43-28-15-18-37(7)33-16-17-36(6)30(26(5)12-11-25(4)24(2)3)13-14-32(36)39(33)20-19-38(37,23-28)44-45-39/h11-12,19-22,24-26,28,30,32-33,40H,9-10,13-18,23H2,1-8H3/t25-,26+,28-,30+,32-,33+,36+,37+,38+,39-/m0/s1
InChIKeyVHFKNSGHCDZIJC-DVZOBUPGSA-N
MW620.87 g/mol
LogP9.01
Rot. Bonds9

About [(1S,2S,5R,6R,9R,10R,13S,15S)-5-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] 2-hydroxy-4-methoxy-6-propylbenzoate

[(1S,2S,5R,6R,9R,10R,13S,15S)-5-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] 2-hydroxy-4-methoxy-6-propylbenzoate (PubChem CID 163066945) has the molecular formula C39H56O6 and a molecular weight of 620.87 g/mol. Its IUPAC name is [(1S,2S,5R,6R,9R,10R,13S,15S)-5-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] 2-hydroxy-4-methoxy-6-propylbenzoate.

Molecular Properties

Compound Name[(1S,2S,5R,6R,9R,10R,13S,15S)-5-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] 2-hydroxy-4-methoxy-6-propylbenzoate
PubChem CID163066945
Molecular FormulaC39H56O6
Molecular Weight620.87 g/mol
Exact Mass620.41
IUPAC Name[(1S,2S,5R,6R,9R,10R,13S,15S)-5-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] 2-hydroxy-4-methoxy-6-propylbenzoate
SMILESCCCc1cc(OC)cc(O)c1C(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)C=C[C@H](C)C(C)C)CC[C@@H]4[C@@]34C=C[C@]2(C1)OO4
InChIInChI=1S/C39H56O6/c1-9-10-27-21-29(42-8)22-31(40)34(27)35(41)43-28-15-18-37(7)33-16-17-36(6)30(26(5)12-11-25(4)24(2)3)13-14-32(36)39(33)20-19-38(37,23-28)44-45-39/h11-12,19-22,24-26,28,30,32-33,40H,9-10,13-18,23H2,1-8H3/t25-,26+,28-,30+,32-,33+,36+,37+,38+,39-/m0/s1
InChIKeyVHFKNSGHCDZIJC-DVZOBUPGSA-N
XLogP9.01
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.87
LogP ≤ 59.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [(1S,2S,5R,6R,9R,10R,13S,15S)-5-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] 2-hydroxy-4-methoxy-6-propylbenzoate with MolForge

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Related Compounds

[(1S,2S,5S,6R,9S,10R,13R,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] acetate
CID 125032204
[(5R,6R,10R,13S)-5-[(E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] octadecanoate
CID 20842529
[3-[[(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl]oxy]-3-oxopropyl]-triphenylphosphanium
CID 172636292
[(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] hydrogen sulfate
CID 101210195
(5R,6R,10R,13S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
CID 78324980
(2R,5R,6R,9R,10R,13S)-5-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
CID 91056214
(1R,2S,5R,6R,9R,10R,13S,15R)-5-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
CID 162977485
(1R,2R,5R,6R,9R,10R,13S,15R)-5-[(Z,2S,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
CID 162977491
(1S,2R,5S,6R,9R,10R,13R,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
CID 125032220
[(1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(E,2R,5R)-5-methyloct-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] 2-morpholin-4-ylacetate
CID 178001562
(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-18-oxapentacyclo[13.2.1.01,9.02,6.010,15]octadec-16-en-13-ol
CID 6475766
(1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(2R)-6-methylhept-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
CID 162870815

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5R,6R,9R,10R,13S,15S)-5-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] 2-hydroxy-4-methoxy-6-propylbenzoate?
The IUPAC name of [(1S,2S,5R,6R,9R,10R,13S,15S)-5-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] 2-hydroxy-4-methoxy-6-propylbenzoate (CID 163066945) is [(1S,2S,5R,6R,9R,10R,13S,15S)-5-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] 2-hydroxy-4-methoxy-6-propylbenzoate.
What is the SMILES notation for [(1S,2S,5R,6R,9R,10R,13S,15S)-5-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] 2-hydroxy-4-methoxy-6-propylbenzoate?
The canonical SMILES for [(1S,2S,5R,6R,9R,10R,13S,15S)-5-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] 2-hydroxy-4-methoxy-6-propylbenzoate is CCCc1cc(OC)cc(O)c1C(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)C=C[C@H](C)C(C)C)CC[C@@H]4[C@@]34C=C[C@]2(C1)OO4.
What is the InChIKey of [(1S,2S,5R,6R,9R,10R,13S,15S)-5-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] 2-hydroxy-4-methoxy-6-propylbenzoate?
The InChIKey is VHFKNSGHCDZIJC-DVZOBUPGSA-N. The full InChI is InChI=1S/C39H56O6/c1-9-10-27-21-29(42-8)22-31(40)34(27)35(41)43-28-15-18-37(7)33-16-17-36(6)30(26(5)12-11-25(4)24(2)3)13-14-32(36)39(33)20-19-38(37,23-28)44-45-39/h11-12,19-22,24-26,28,30,32-33,40H,9-10,13-18,23H2,1-8H3/t25-,26+,28-,30+,32-,33+,36+,37+,38+,39-/m0/s1.
What are the key properties of [(1S,2S,5R,6R,9R,10R,13S,15S)-5-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] 2-hydroxy-4-methoxy-6-propylbenzoate?
[(1S,2S,5R,6R,9R,10R,13S,15S)-5-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] 2-hydroxy-4-methoxy-6-propylbenzoate has a molecular weight of 620.87 g/mol, XLogP of 9.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5R,6R,9R,10R,13S,15S)-5-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-yl] 2-hydroxy-4-methoxy-6-propylbenzoate is sourced from PubChem (CID 163066945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).