(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(2R,5R)-5-hydroperoxy-5-propan-2-ylhept-6-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol

C29H46O5 — CID 10814395

IUPAC(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(2R,5R)-5-hydroperoxy-5-propan-2-ylhept-6-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
SMILESC=C[C@](CC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@]23C=C[C@]2(C[C@@H](O)CC[C@]12C)OO3)(OO)C(C)C
InChIInChI=1S/C29H46O5/c1-7-27(32-31,19(2)3)15-10-20(4)22-8-9-23-25(22,5)13-12-24-26(6)14-11-21(30)18-28(26)16-17-29(23,24)34-33-28/h7,16-17,19-24,30-31H,1,8-15,18H2,2-6H3/t20-,21+,22-,23-,24-,25-,26-,27-,28-,29+/m1/s1
InChIKeyKTUQYPNOLWLYHP-BVKYQJLUSA-N
MW474.68 g/mol
LogP6.48
Rot. Bonds7

About (1S,2R,5R,6R,9R,10R,13S,15S)-5-[(2R,5R)-5-hydroperoxy-5-propan-2-ylhept-6-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol

(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(2R,5R)-5-hydroperoxy-5-propan-2-ylhept-6-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol (PubChem CID 10814395) has the molecular formula C29H46O5 and a molecular weight of 474.68 g/mol. Its IUPAC name is (1S,2R,5R,6R,9R,10R,13S,15S)-5-[(2R,5R)-5-hydroperoxy-5-propan-2-ylhept-6-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol.

Molecular Properties

Compound Name(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(2R,5R)-5-hydroperoxy-5-propan-2-ylhept-6-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
PubChem CID10814395
Molecular FormulaC29H46O5
Molecular Weight474.68 g/mol
Exact Mass474.33
IUPAC Name(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(2R,5R)-5-hydroperoxy-5-propan-2-ylhept-6-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
SMILESC=C[C@](CC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@]23C=C[C@]2(C[C@@H](O)CC[C@]12C)OO3)(OO)C(C)C
InChIInChI=1S/C29H46O5/c1-7-27(32-31,19(2)3)15-10-20(4)22-8-9-23-25(22,5)13-12-24-26(6)14-11-21(30)18-28(26)16-17-29(23,24)34-33-28/h7,16-17,19-24,30-31H,1,8-15,18H2,2-6H3/t20-,21+,22-,23-,24-,25-,26-,27-,28-,29+/m1/s1
InChIKeyKTUQYPNOLWLYHP-BVKYQJLUSA-N
XLogP6.48
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.68
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,5R,6R,9R,10R,13S,15S)-5-[(2R,5R)-5-hydroperoxy-5-propan-2-ylhept-6-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol with MolForge

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Related Compounds

(1S,13S,15S)-6,10-dimethyl-5-(6-methyl-5-methylideneheptan-2-yl)-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
CID 23425047
(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
(1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(E,2R)-4-(2-methylcyclopropyl)but-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
CID 25208784
(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
(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
(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
(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
(3S,9S,10R,13R,17R)-17-[(2R)-5-hydroperoxy-5-propan-2-ylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162940961
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-hydroperoxy-5-propan-2-ylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 102094445
(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
(2R,9S,12R,13R)-6-(1,3-dihydroxy-2,3-dimethylbutyl)-7,9,13-trimethyl-5,19,20-trioxahexacyclo[16.2.2.01,12.02,9.04,8.013,18]docos-21-ene-7,16-diol
CID 71661217

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6R,9R,10R,13S,15S)-5-[(2R,5R)-5-hydroperoxy-5-propan-2-ylhept-6-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol?
The IUPAC name of (1S,2R,5R,6R,9R,10R,13S,15S)-5-[(2R,5R)-5-hydroperoxy-5-propan-2-ylhept-6-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol (CID 10814395) is (1S,2R,5R,6R,9R,10R,13S,15S)-5-[(2R,5R)-5-hydroperoxy-5-propan-2-ylhept-6-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol.
What is the SMILES notation for (1S,2R,5R,6R,9R,10R,13S,15S)-5-[(2R,5R)-5-hydroperoxy-5-propan-2-ylhept-6-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol?
The canonical SMILES for (1S,2R,5R,6R,9R,10R,13S,15S)-5-[(2R,5R)-5-hydroperoxy-5-propan-2-ylhept-6-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol is C=C[C@](CC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@]23C=C[C@]2(C[C@@H](O)CC[C@]12C)OO3)(OO)C(C)C.
What is the InChIKey of (1S,2R,5R,6R,9R,10R,13S,15S)-5-[(2R,5R)-5-hydroperoxy-5-propan-2-ylhept-6-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol?
The InChIKey is KTUQYPNOLWLYHP-BVKYQJLUSA-N. The full InChI is InChI=1S/C29H46O5/c1-7-27(32-31,19(2)3)15-10-20(4)22-8-9-23-25(22,5)13-12-24-26(6)14-11-21(30)18-28(26)16-17-29(23,24)34-33-28/h7,16-17,19-24,30-31H,1,8-15,18H2,2-6H3/t20-,21+,22-,23-,24-,25-,26-,27-,28-,29+/m1/s1.
What are the key properties of (1S,2R,5R,6R,9R,10R,13S,15S)-5-[(2R,5R)-5-hydroperoxy-5-propan-2-ylhept-6-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol?
(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(2R,5R)-5-hydroperoxy-5-propan-2-ylhept-6-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol has a molecular weight of 474.68 g/mol, XLogP of 6.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6R,9R,10R,13S,15S)-5-[(2R,5R)-5-hydroperoxy-5-propan-2-ylhept-6-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol is sourced from PubChem (CID 10814395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).