(1R,2E,7S,8R)-4-(methoxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9-diol

C21H34O3 — CID 90657944

IUPAC(1R,2E,7S,8R)-4-(methoxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9-diol
SMILESCOCC1(O)CC[C@@H]2/C1=C\[C@@]1(C)CCC(C(C)C)=C1CC(O)[C@@H]2C
InChIInChI=1S/C21H34O3/c1-13(2)15-6-8-20(4)11-18-16(7-9-21(18,23)12-24-5)14(3)19(22)10-17(15)20/h11,13-14,16,19,22-23H,6-10,12H2,1-5H3/b18-11+/t14-,16+,19?,20-,21?/m1/s1
InChIKeyPLJKAXMGXOUMBM-KNAIKSRTSA-N
MW334.50 g/mol
LogP3.85
Rot. Bonds3

About (1R,2E,7S,8R)-4-(methoxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9-diol

(1R,2E,7S,8R)-4-(methoxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9-diol (PubChem CID 90657944) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is (1R,2E,7S,8R)-4-(methoxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9-diol.

Molecular Properties

Compound Name(1R,2E,7S,8R)-4-(methoxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9-diol
PubChem CID90657944
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name(1R,2E,7S,8R)-4-(methoxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9-diol
SMILESCOCC1(O)CC[C@@H]2/C1=C\[C@@]1(C)CCC(C(C)C)=C1CC(O)[C@@H]2C
InChIInChI=1S/C21H34O3/c1-13(2)15-6-8-20(4)11-18-16(7-9-21(18,23)12-24-5)14(3)19(22)10-17(15)20/h11,13-14,16,19,22-23H,6-10,12H2,1-5H3/b18-11+/t14-,16+,19?,20-,21?/m1/s1
InChIKeyPLJKAXMGXOUMBM-KNAIKSRTSA-N
XLogP3.85
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2E,7S,8R)-4-(methoxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9-diol with MolForge

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Related Compounds

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Brassicicene I
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Brassicicene B
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2-[(1R,3aS,9E,12E)-10-(hydroxymethyl)-3a-methyl-6-methylidene-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-1-yl]propan-2-ol
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CID 122187829
(1R,2S,3E,5R,7S,10R,11R,12R,13S,14S)-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadec-3-ene-1,2,10,11,13-pentol
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(1R,3aR,5E,8R,9E,12aR)-3a,4,6,10-tetramethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene-1,8-diol
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(1S,2R,3S,3aS,4R,5R,6E,9R,11R,12E,13aS)-2,5,8,8,12-pentamethyl-1,2,3,4,9,10,11,13a-octahydrocyclopenta[12]annulene-1,3,3a,4,5,9,11-heptol
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Frequently Asked Questions

What is the IUPAC name of (1R,2E,7S,8R)-4-(methoxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9-diol?
The IUPAC name of (1R,2E,7S,8R)-4-(methoxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9-diol (CID 90657944) is (1R,2E,7S,8R)-4-(methoxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9-diol.
What is the SMILES notation for (1R,2E,7S,8R)-4-(methoxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9-diol?
The canonical SMILES for (1R,2E,7S,8R)-4-(methoxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9-diol is COCC1(O)CC[C@@H]2/C1=C\[C@@]1(C)CCC(C(C)C)=C1CC(O)[C@@H]2C.
What is the InChIKey of (1R,2E,7S,8R)-4-(methoxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9-diol?
The InChIKey is PLJKAXMGXOUMBM-KNAIKSRTSA-N. The full InChI is InChI=1S/C21H34O3/c1-13(2)15-6-8-20(4)11-18-16(7-9-21(18,23)12-24-5)14(3)19(22)10-17(15)20/h11,13-14,16,19,22-23H,6-10,12H2,1-5H3/b18-11+/t14-,16+,19?,20-,21?/m1/s1.
What are the key properties of (1R,2E,7S,8R)-4-(methoxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9-diol?
(1R,2E,7S,8R)-4-(methoxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9-diol has a molecular weight of 334.50 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2E,7S,8R)-4-(methoxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9-diol is sourced from PubChem (CID 90657944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).