[(1S,2S,4aR,6R)-6-[(2S,4R,4aR,5R,6R)-4,5-dihydroxy-2,7,7-trimethyl-6-(2-methylbut-2-enoyloxy)-4a-(2-methylbut-2-enoyloxymethyl)-3,4,5,6,8,8a-hexahydro-1H-naphthalen-2-yl]-2-hydroxy-1,4a,6-trimethyl-5-prop-2-enyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 2-methylbut-2-enoate

C46H72O9 — CID 123307389

IUPAC[(1S,2S,4aR,6R)-6-[(2S,4R,4aR,5R,6R)-4,5-dihydroxy-2,7,7-trimethyl-6-(2-methylbut-2-enoyloxy)-4a-(2-methylbut-2-enoyloxymethyl)-3,4,5,6,8,8a-hexahydro-1H-naphthalen-2-yl]-2-hydroxy-1,4a,6-trimethyl-5-prop-2-enyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 2-methylbut-2-enoate
SMILESC=CCC1[C@@]2(C)CC[C@H](O)[C@](C)(COC(=O)C(C)=CC)C2CC[C@@]1(C)[C@@]1(C)CC2CC(C)(C)[C@@H](OC(=O)C(C)=CC)[C@H](O)[C@]2(COC(=O)C(C)=CC)[C@H](O)C1
InChIInChI=1S/C46H72O9/c1-14-18-33-43(11)21-20-34(47)44(12,26-53-38(50)28(5)15-2)32(43)19-22-45(33,13)42(10)24-31-23-41(8,9)37(55-40(52)30(7)17-4)36(49)46(31,35(48)25-42)27-54-39(51)29(6)16-3/h14-17,31-37,47-49H,1,18-27H2,2-13H3/t31?,32?,33?,34-,35+,36-,37-,42-,43-,44+,45+,46-/m0/s1
InChIKeyQDJHDKDDZNBNNU-PYGSYOTOSA-N
MW769.07 g/mol
LogP8.21
Rot. Bonds11

About [(1S,2S,4aR,6R)-6-[(2S,4R,4aR,5R,6R)-4,5-dihydroxy-2,7,7-trimethyl-6-(2-methylbut-2-enoyloxy)-4a-(2-methylbut-2-enoyloxymethyl)-3,4,5,6,8,8a-hexahydro-1H-naphthalen-2-yl]-2-hydroxy-1,4a,6-trimethyl-5-prop-2-enyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 2-methylbut-2-enoate

[(1S,2S,4aR,6R)-6-[(2S,4R,4aR,5R,6R)-4,5-dihydroxy-2,7,7-trimethyl-6-(2-methylbut-2-enoyloxy)-4a-(2-methylbut-2-enoyloxymethyl)-3,4,5,6,8,8a-hexahydro-1H-naphthalen-2-yl]-2-hydroxy-1,4a,6-trimethyl-5-prop-2-enyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 2-methylbut-2-enoate (PubChem CID 123307389) has the molecular formula C46H72O9 and a molecular weight of 769.07 g/mol. Its IUPAC name is [(1S,2S,4aR,6R)-6-[(2S,4R,4aR,5R,6R)-4,5-dihydroxy-2,7,7-trimethyl-6-(2-methylbut-2-enoyloxy)-4a-(2-methylbut-2-enoyloxymethyl)-3,4,5,6,8,8a-hexahydro-1H-naphthalen-2-yl]-2-hydroxy-1,4a,6-trimethyl-5-prop-2-enyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,2S,4aR,6R)-6-[(2S,4R,4aR,5R,6R)-4,5-dihydroxy-2,7,7-trimethyl-6-(2-methylbut-2-enoyloxy)-4a-(2-methylbut-2-enoyloxymethyl)-3,4,5,6,8,8a-hexahydro-1H-naphthalen-2-yl]-2-hydroxy-1,4a,6-trimethyl-5-prop-2-enyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 2-methylbut-2-enoate
PubChem CID123307389
Molecular FormulaC46H72O9
Molecular Weight769.07 g/mol
Exact Mass768.52
IUPAC Name[(1S,2S,4aR,6R)-6-[(2S,4R,4aR,5R,6R)-4,5-dihydroxy-2,7,7-trimethyl-6-(2-methylbut-2-enoyloxy)-4a-(2-methylbut-2-enoyloxymethyl)-3,4,5,6,8,8a-hexahydro-1H-naphthalen-2-yl]-2-hydroxy-1,4a,6-trimethyl-5-prop-2-enyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 2-methylbut-2-enoate
SMILESC=CCC1[C@@]2(C)CC[C@H](O)[C@](C)(COC(=O)C(C)=CC)C2CC[C@@]1(C)[C@@]1(C)CC2CC(C)(C)[C@@H](OC(=O)C(C)=CC)[C@H](O)[C@]2(COC(=O)C(C)=CC)[C@H](O)C1
InChIInChI=1S/C46H72O9/c1-14-18-33-43(11)21-20-34(47)44(12,26-53-38(50)28(5)15-2)32(43)19-22-45(33,13)42(10)24-31-23-41(8,9)37(55-40(52)30(7)17-4)36(49)46(31,35(48)25-42)27-54-39(51)29(6)16-3/h14-17,31-37,47-49H,1,18-27H2,2-13H3/t31?,32?,33?,34-,35+,36-,37-,42-,43-,44+,45+,46-/m0/s1
InChIKeyQDJHDKDDZNBNNU-PYGSYOTOSA-N
XLogP8.21
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.07
LogP ≤ 58.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,2S,4aR,6R)-6-[(2S,4R,4aR,5R,6R)-4,5-dihydroxy-2,7,7-trimethyl-6-(2-methylbut-2-enoyloxy)-4a-(2-methylbut-2-enoyloxymethyl)-3,4,5,6,8,8a-hexahydro-1H-naphthalen-2-yl]-2-hydroxy-1,4a,6-trimethyl-5-prop-2-enyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4aR,6R)-6-[(2S,4R,4aR,5R,6R)-4,5-dihydroxy-2,7,7-trimethyl-6-(2-methylbut-2-enoyloxy)-4a-(2-methylbut-2-enoyloxymethyl)-3,4,5,6,8,8a-hexahydro-1H-naphthalen-2-yl]-2-hydroxy-1,4a,6-trimethyl-5-prop-2-enyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 2-methylbut-2-enoate?
The IUPAC name of [(1S,2S,4aR,6R)-6-[(2S,4R,4aR,5R,6R)-4,5-dihydroxy-2,7,7-trimethyl-6-(2-methylbut-2-enoyloxy)-4a-(2-methylbut-2-enoyloxymethyl)-3,4,5,6,8,8a-hexahydro-1H-naphthalen-2-yl]-2-hydroxy-1,4a,6-trimethyl-5-prop-2-enyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 2-methylbut-2-enoate (CID 123307389) is [(1S,2S,4aR,6R)-6-[(2S,4R,4aR,5R,6R)-4,5-dihydroxy-2,7,7-trimethyl-6-(2-methylbut-2-enoyloxy)-4a-(2-methylbut-2-enoyloxymethyl)-3,4,5,6,8,8a-hexahydro-1H-naphthalen-2-yl]-2-hydroxy-1,4a,6-trimethyl-5-prop-2-enyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 2-methylbut-2-enoate.
What is the SMILES notation for [(1S,2S,4aR,6R)-6-[(2S,4R,4aR,5R,6R)-4,5-dihydroxy-2,7,7-trimethyl-6-(2-methylbut-2-enoyloxy)-4a-(2-methylbut-2-enoyloxymethyl)-3,4,5,6,8,8a-hexahydro-1H-naphthalen-2-yl]-2-hydroxy-1,4a,6-trimethyl-5-prop-2-enyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 2-methylbut-2-enoate?
The canonical SMILES for [(1S,2S,4aR,6R)-6-[(2S,4R,4aR,5R,6R)-4,5-dihydroxy-2,7,7-trimethyl-6-(2-methylbut-2-enoyloxy)-4a-(2-methylbut-2-enoyloxymethyl)-3,4,5,6,8,8a-hexahydro-1H-naphthalen-2-yl]-2-hydroxy-1,4a,6-trimethyl-5-prop-2-enyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 2-methylbut-2-enoate is C=CCC1[C@@]2(C)CC[C@H](O)[C@](C)(COC(=O)C(C)=CC)C2CC[C@@]1(C)[C@@]1(C)CC2CC(C)(C)[C@@H](OC(=O)C(C)=CC)[C@H](O)[C@]2(COC(=O)C(C)=CC)[C@H](O)C1.
What is the InChIKey of [(1S,2S,4aR,6R)-6-[(2S,4R,4aR,5R,6R)-4,5-dihydroxy-2,7,7-trimethyl-6-(2-methylbut-2-enoyloxy)-4a-(2-methylbut-2-enoyloxymethyl)-3,4,5,6,8,8a-hexahydro-1H-naphthalen-2-yl]-2-hydroxy-1,4a,6-trimethyl-5-prop-2-enyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 2-methylbut-2-enoate?
The InChIKey is QDJHDKDDZNBNNU-PYGSYOTOSA-N. The full InChI is InChI=1S/C46H72O9/c1-14-18-33-43(11)21-20-34(47)44(12,26-53-38(50)28(5)15-2)32(43)19-22-45(33,13)42(10)24-31-23-41(8,9)37(55-40(52)30(7)17-4)36(49)46(31,35(48)25-42)27-54-39(51)29(6)16-3/h14-17,31-37,47-49H,1,18-27H2,2-13H3/t31?,32?,33?,34-,35+,36-,37-,42-,43-,44+,45+,46-/m0/s1.
What are the key properties of [(1S,2S,4aR,6R)-6-[(2S,4R,4aR,5R,6R)-4,5-dihydroxy-2,7,7-trimethyl-6-(2-methylbut-2-enoyloxy)-4a-(2-methylbut-2-enoyloxymethyl)-3,4,5,6,8,8a-hexahydro-1H-naphthalen-2-yl]-2-hydroxy-1,4a,6-trimethyl-5-prop-2-enyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 2-methylbut-2-enoate?
[(1S,2S,4aR,6R)-6-[(2S,4R,4aR,5R,6R)-4,5-dihydroxy-2,7,7-trimethyl-6-(2-methylbut-2-enoyloxy)-4a-(2-methylbut-2-enoyloxymethyl)-3,4,5,6,8,8a-hexahydro-1H-naphthalen-2-yl]-2-hydroxy-1,4a,6-trimethyl-5-prop-2-enyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 2-methylbut-2-enoate has a molecular weight of 769.07 g/mol, XLogP of 8.21, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4aR,6R)-6-[(2S,4R,4aR,5R,6R)-4,5-dihydroxy-2,7,7-trimethyl-6-(2-methylbut-2-enoyloxy)-4a-(2-methylbut-2-enoyloxymethyl)-3,4,5,6,8,8a-hexahydro-1H-naphthalen-2-yl]-2-hydroxy-1,4a,6-trimethyl-5-prop-2-enyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 2-methylbut-2-enoate is sourced from PubChem (CID 123307389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).