(1S,2R,5S,6R,14R,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol

C29H32O2 — CID 134590200

IUPAC(1S,2R,5S,6R,14R,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol
SMILESC[C@]12CC=C3C=C4CC[C@@H](O)C[C@]45CC[C@]3(O5)[C@@H]1CC[C@@H]2c1ccc2ccccc2c1
InChIInChI=1S/C29H32O2/c1-27-13-12-23-17-22-8-9-24(30)18-28(22)14-15-29(23,31-28)26(27)11-10-25(27)21-7-6-19-4-2-3-5-20(19)16-21/h2-7,12,16-17,24-26,30H,8-11,13-15,18H2,1H3/t24-,25-,26-,27-,28-,29-/m1/s1
InChIKeySLRQXQWBXUSCBS-PADYGVHUSA-N
MW412.57 g/mol
LogP6.44
Rot. Bonds1

About (1S,2R,5S,6R,14R,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol

(1S,2R,5S,6R,14R,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol (PubChem CID 134590200) has the molecular formula C29H32O2 and a molecular weight of 412.57 g/mol. Its IUPAC name is (1S,2R,5S,6R,14R,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol.

Molecular Properties

Compound Name(1S,2R,5S,6R,14R,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol
PubChem CID134590200
Molecular FormulaC29H32O2
Molecular Weight412.57 g/mol
Exact Mass412.24
IUPAC Name(1S,2R,5S,6R,14R,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol
SMILESC[C@]12CC=C3C=C4CC[C@@H](O)C[C@]45CC[C@]3(O5)[C@@H]1CC[C@@H]2c1ccc2ccccc2c1
InChIInChI=1S/C29H32O2/c1-27-13-12-23-17-22-8-9-24(30)18-28(22)14-15-29(23,31-28)26(27)11-10-25(27)21-7-6-19-4-2-3-5-20(19)16-21/h2-7,12,16-17,24-26,30H,8-11,13-15,18H2,1H3/t24-,25-,26-,27-,28-,29-/m1/s1
InChIKeySLRQXQWBXUSCBS-PADYGVHUSA-N
XLogP6.44
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,2R,5S,6R,14R,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol with MolForge

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Related Compounds

1-[(1S,2R,5S,6R,14S)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]azetidin-3-ol
CID 159457175
(1S,2R,5S,6R,14S)-N,6-dimethyl-5-naphthalen-2-yl-N-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
CID 160528441
(1S,2R,5S,6R,14S,16R)-N-cyclopropyl-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
CID 126502014
ethane;(1S,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol
CID 162181420
7-[(2R,6R,14R,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-7-azabicyclo[2.2.1]heptane
CID 134506329
1-[(1S,2R,5S,6R,14S,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine
CID 126501996
(1S,2R,5S,6R,14S,16R)-N-(2-fluoroethyl)-N,6-dimethyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
CID 126502010
(1S,2R,5S,6R,14R,16R)-N-ethyl-6-methyl-5-naphthalen-2-yl-N-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
CID 126502005
(1S,2R,5S,6R,14R,16R)-6-methyl-N-(3-methyloxetan-3-yl)-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
CID 126502020
(2R,5S,6R,14R,16R)-N,6-dimethyl-5-naphthalen-2-yl-N-(trideuteriomethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide
CID 157201699
4-[(1S,2R,5S,6R,14S,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-4-oxidomorpholin-4-ium
CID 126502067
4-[(2R,5S,6R,14R,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-4-oxidomorpholin-4-ium
CID 134506422

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6R,14R,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol?
The IUPAC name of (1S,2R,5S,6R,14R,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol (CID 134590200) is (1S,2R,5S,6R,14R,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol.
What is the SMILES notation for (1S,2R,5S,6R,14R,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol?
The canonical SMILES for (1S,2R,5S,6R,14R,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol is C[C@]12CC=C3C=C4CC[C@@H](O)C[C@]45CC[C@]3(O5)[C@@H]1CC[C@@H]2c1ccc2ccccc2c1.
What is the InChIKey of (1S,2R,5S,6R,14R,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol?
The InChIKey is SLRQXQWBXUSCBS-PADYGVHUSA-N. The full InChI is InChI=1S/C29H32O2/c1-27-13-12-23-17-22-8-9-24(30)18-28(22)14-15-29(23,31-28)26(27)11-10-25(27)21-7-6-19-4-2-3-5-20(19)16-21/h2-7,12,16-17,24-26,30H,8-11,13-15,18H2,1H3/t24-,25-,26-,27-,28-,29-/m1/s1.
What are the key properties of (1S,2R,5S,6R,14R,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol?
(1S,2R,5S,6R,14R,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol has a molecular weight of 412.57 g/mol, XLogP of 6.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6R,14R,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol is sourced from PubChem (CID 134590200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).