(1S,2S,5S,6S,7R,10R)-2-(hydroxymethyl)-10-methyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]tricyclo[5.2.1.02,6]dec-3-en-8-one

C20H28O2 — CID 162800645

IUPAC(1S,2S,5S,6S,7R,10R)-2-(hydroxymethyl)-10-methyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]tricyclo[5.2.1.02,6]dec-3-en-8-one
SMILESCC(C)=CC/C=C(/C)[C@H]1C=C[C@@]2(CO)[C@@H]1[C@@H]1C(=O)C[C@H]2[C@H]1C
InChIInChI=1S/C20H28O2/c1-12(2)6-5-7-13(3)15-8-9-20(11-21)16-10-17(22)18(14(16)4)19(15)20/h6-9,14-16,18-19,21H,5,10-11H2,1-4H3/b13-7-/t14-,15-,16+,18+,19+,20+/m1/s1
InChIKeyHLYBNTWYUNHCTJ-DVXHDUDZSA-N
MW300.44 g/mol
LogP3.92
Rot. Bonds4

About (1S,2S,5S,6S,7R,10R)-2-(hydroxymethyl)-10-methyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]tricyclo[5.2.1.02,6]dec-3-en-8-one

(1S,2S,5S,6S,7R,10R)-2-(hydroxymethyl)-10-methyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]tricyclo[5.2.1.02,6]dec-3-en-8-one (PubChem CID 162800645) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (1S,2S,5S,6S,7R,10R)-2-(hydroxymethyl)-10-methyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]tricyclo[5.2.1.02,6]dec-3-en-8-one.

Molecular Properties

Compound Name(1S,2S,5S,6S,7R,10R)-2-(hydroxymethyl)-10-methyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]tricyclo[5.2.1.02,6]dec-3-en-8-one
PubChem CID162800645
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(1S,2S,5S,6S,7R,10R)-2-(hydroxymethyl)-10-methyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]tricyclo[5.2.1.02,6]dec-3-en-8-one
SMILESCC(C)=CC/C=C(/C)[C@H]1C=C[C@@]2(CO)[C@@H]1[C@@H]1C(=O)C[C@H]2[C@H]1C
InChIInChI=1S/C20H28O2/c1-12(2)6-5-7-13(3)15-8-9-20(11-21)16-10-17(22)18(14(16)4)19(15)20/h6-9,14-16,18-19,21H,5,10-11H2,1-4H3/b13-7-/t14-,15-,16+,18+,19+,20+/m1/s1
InChIKeyHLYBNTWYUNHCTJ-DVXHDUDZSA-N
XLogP3.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 53381437
(2S,6S,8aS)-2-[(1S,2R,3R)-3-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-6-hydroxy-8a-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-one
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Flammulinol A
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(1R,7S,8S)-7-(hydroxymethyl)-2,2,7-trimethyltricyclo[6.2.1.01,6]undec-5-en-4-one
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(1S,2S,5R,6S,7R)-2-(hydroxymethyl)-10-methyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]tricyclo[5.2.1.02,6]dec-3-en-8-one
CID 21635652
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CID 24993857

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,6S,7R,10R)-2-(hydroxymethyl)-10-methyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]tricyclo[5.2.1.02,6]dec-3-en-8-one?
The IUPAC name of (1S,2S,5S,6S,7R,10R)-2-(hydroxymethyl)-10-methyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]tricyclo[5.2.1.02,6]dec-3-en-8-one (CID 162800645) is (1S,2S,5S,6S,7R,10R)-2-(hydroxymethyl)-10-methyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]tricyclo[5.2.1.02,6]dec-3-en-8-one.
What is the SMILES notation for (1S,2S,5S,6S,7R,10R)-2-(hydroxymethyl)-10-methyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]tricyclo[5.2.1.02,6]dec-3-en-8-one?
The canonical SMILES for (1S,2S,5S,6S,7R,10R)-2-(hydroxymethyl)-10-methyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]tricyclo[5.2.1.02,6]dec-3-en-8-one is CC(C)=CC/C=C(/C)[C@H]1C=C[C@@]2(CO)[C@@H]1[C@@H]1C(=O)C[C@H]2[C@H]1C.
What is the InChIKey of (1S,2S,5S,6S,7R,10R)-2-(hydroxymethyl)-10-methyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]tricyclo[5.2.1.02,6]dec-3-en-8-one?
The InChIKey is HLYBNTWYUNHCTJ-DVXHDUDZSA-N. The full InChI is InChI=1S/C20H28O2/c1-12(2)6-5-7-13(3)15-8-9-20(11-21)16-10-17(22)18(14(16)4)19(15)20/h6-9,14-16,18-19,21H,5,10-11H2,1-4H3/b13-7-/t14-,15-,16+,18+,19+,20+/m1/s1.
What are the key properties of (1S,2S,5S,6S,7R,10R)-2-(hydroxymethyl)-10-methyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]tricyclo[5.2.1.02,6]dec-3-en-8-one?
(1S,2S,5S,6S,7R,10R)-2-(hydroxymethyl)-10-methyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]tricyclo[5.2.1.02,6]dec-3-en-8-one has a molecular weight of 300.44 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,6S,7R,10R)-2-(hydroxymethyl)-10-methyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]tricyclo[5.2.1.02,6]dec-3-en-8-one is sourced from PubChem (CID 162800645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).