(1S,6S,14S)-11-(hydroxymethyl)-1-methyl-7-methylidene-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-6-ol

C20H32O3 — CID 163039495

IUPAC(1S,6S,14S)-11-(hydroxymethyl)-1-methyl-7-methylidene-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-6-ol
SMILESC=C1CCC=C(CO)CC[C@@H]2O[C@@]2(C)CCC(C(C)C)=C[C@@H]1O
InChIInChI=1S/C20H32O3/c1-14(2)17-10-11-20(4)19(23-20)9-8-16(13-21)7-5-6-15(3)18(22)12-17/h7,12,14,18-19,21-22H,3,5-6,8-11,13H2,1-2,4H3/t18-,19-,20-/m0/s1
InChIKeyNHMNKDPDCJYGIO-UFYCRDLUSA-N
MW320.47 g/mol
LogP3.92
Rot. Bonds2

About (1S,6S,14S)-11-(hydroxymethyl)-1-methyl-7-methylidene-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-6-ol

(1S,6S,14S)-11-(hydroxymethyl)-1-methyl-7-methylidene-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-6-ol (PubChem CID 163039495) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (1S,6S,14S)-11-(hydroxymethyl)-1-methyl-7-methylidene-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-6-ol.

Molecular Properties

Compound Name(1S,6S,14S)-11-(hydroxymethyl)-1-methyl-7-methylidene-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-6-ol
PubChem CID163039495
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(1S,6S,14S)-11-(hydroxymethyl)-1-methyl-7-methylidene-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-6-ol
SMILESC=C1CCC=C(CO)CC[C@@H]2O[C@@]2(C)CCC(C(C)C)=C[C@@H]1O
InChIInChI=1S/C20H32O3/c1-14(2)17-10-11-20(4)19(23-20)9-8-16(13-21)7-5-6-15(3)18(22)12-17/h7,12,14,18-19,21-22H,3,5-6,8-11,13H2,1-2,4H3/t18-,19-,20-/m0/s1
InChIKeyNHMNKDPDCJYGIO-UFYCRDLUSA-N
XLogP3.92
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,6S,14S)-11-(hydroxymethyl)-1-methyl-7-methylidene-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-6-ol with MolForge

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Related Compounds

[(1S,4E,6S,7R,10Z,14S)-7-hydroxy-11-(hydroxymethyl)-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-6-yl] acetate
CID 163115986
(4E,8Z,10Z)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-trien-7-ol
CID 20847666
(10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-4-yl)methanol
CID 75033990
(1R,3S,6R,8R,11Z,13S)-3,8-dimethyl-14-methylidene-11-propan-2-yl-7-oxatricyclo[11.2.0.06,8]pentadec-11-en-1-ol
CID 56643507
(1R,4Z,8Z,12S)-1,5,9-trimethyl-13-oxabicyclo[10.1.0]trideca-4,8-diene
CID 93481800
(4Z)-1,5,9-trimethyl-13-oxabicyclo[10.1.0]trideca-4,8-diene
CID 139596542
[(1S,4Z,9S)-11,11-dimethyl-8-methylidene-4-bicyclo[7.2.0]undec-4-enyl]methanol
CID 91753476
[(1S,4S,8E,10E,14S)-8,14-dimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-8,10-dien-4-yl]methanol
CID 155526464
(1R,2S,5Z,9E,11S,12S)-5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,9-diene-2,12-diol
CID 71624290
2-[(1S,2E,6R,8R,11E,15R)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-2,11-dien-3-yl]propyl acetate
CID 162970612
1,5,11-trimethyl-8-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-trien-7-ol
CID 162979364
dimethyl (1R,4E,6Z,10Z,14S)-14-methyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate
CID 101427087

Frequently Asked Questions

What is the IUPAC name of (1S,6S,14S)-11-(hydroxymethyl)-1-methyl-7-methylidene-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-6-ol?
The IUPAC name of (1S,6S,14S)-11-(hydroxymethyl)-1-methyl-7-methylidene-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-6-ol (CID 163039495) is (1S,6S,14S)-11-(hydroxymethyl)-1-methyl-7-methylidene-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-6-ol.
What is the SMILES notation for (1S,6S,14S)-11-(hydroxymethyl)-1-methyl-7-methylidene-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-6-ol?
The canonical SMILES for (1S,6S,14S)-11-(hydroxymethyl)-1-methyl-7-methylidene-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-6-ol is C=C1CCC=C(CO)CC[C@@H]2O[C@@]2(C)CCC(C(C)C)=C[C@@H]1O.
What is the InChIKey of (1S,6S,14S)-11-(hydroxymethyl)-1-methyl-7-methylidene-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-6-ol?
The InChIKey is NHMNKDPDCJYGIO-UFYCRDLUSA-N. The full InChI is InChI=1S/C20H32O3/c1-14(2)17-10-11-20(4)19(23-20)9-8-16(13-21)7-5-6-15(3)18(22)12-17/h7,12,14,18-19,21-22H,3,5-6,8-11,13H2,1-2,4H3/t18-,19-,20-/m0/s1.
What are the key properties of (1S,6S,14S)-11-(hydroxymethyl)-1-methyl-7-methylidene-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-6-ol?
(1S,6S,14S)-11-(hydroxymethyl)-1-methyl-7-methylidene-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-6-ol has a molecular weight of 320.47 g/mol, XLogP of 3.92, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,14S)-11-(hydroxymethyl)-1-methyl-7-methylidene-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-6-ol is sourced from PubChem (CID 163039495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).