(1S,2R,5Z,7E,11S,12R)-2,8,12-trimethyl-5-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,7-diene-2,12-diol

C20H34O3 — CID 163188441

IUPAC(1S,2R,5Z,7E,11S,12R)-2,8,12-trimethyl-5-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,7-diene-2,12-diol
SMILESC/C1=C\C=C(/C(C)C)CC[C@@](C)(O)[C@@H]2CC[C@@](C)(O)[C@H](CC1)O2
InChIInChI=1S/C20H34O3/c1-14(2)16-8-6-15(3)7-9-17-20(5,22)13-11-18(23-17)19(4,21)12-10-16/h6,8,14,17-18,21-22H,7,9-13H2,1-5H3/b15-6+,16-8-/t17-,18-,19+,20+/m0/s1
InChIKeyXDUYNXQRONXMCE-JBXQYPPTSA-N
MW322.49 g/mol
LogP4.14
Rot. Bonds1

About (1S,2R,5Z,7E,11S,12R)-2,8,12-trimethyl-5-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,7-diene-2,12-diol

(1S,2R,5Z,7E,11S,12R)-2,8,12-trimethyl-5-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,7-diene-2,12-diol (PubChem CID 163188441) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (1S,2R,5Z,7E,11S,12R)-2,8,12-trimethyl-5-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,7-diene-2,12-diol.

Molecular Properties

Compound Name(1S,2R,5Z,7E,11S,12R)-2,8,12-trimethyl-5-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,7-diene-2,12-diol
PubChem CID163188441
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(1S,2R,5Z,7E,11S,12R)-2,8,12-trimethyl-5-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,7-diene-2,12-diol
SMILESC/C1=C\C=C(/C(C)C)CC[C@@](C)(O)[C@@H]2CC[C@@](C)(O)[C@H](CC1)O2
InChIInChI=1S/C20H34O3/c1-14(2)16-8-6-15(3)7-9-17-20(5,22)13-11-18(23-17)19(4,21)12-10-16/h6,8,14,17-18,21-22H,7,9-13H2,1-5H3/b15-6+,16-8-/t17-,18-,19+,20+/m0/s1
InChIKeyXDUYNXQRONXMCE-JBXQYPPTSA-N
XLogP4.14
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,2R,5Z,7E,11S,12R)-2,8,12-trimethyl-5-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,7-diene-2,12-diol with MolForge

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Related Compounds

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Bisabolol oxide A
CID 13092559
1,5,9-Trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-ol
CID 73228441
ehrenberoxide B
CID 46881218
(-)-alpha-Bisabolol oxide B
CID 91865027
2-[(2R,5S)-5-methyl-5-[(1S)-4-methylcyclohex-3-en-1-yl]oxolan-2-yl]propan-2-ol
CID 92279489
15-Oxabicyclo[10.2.1]pentadeca-5,9-dien-2-ol, 12-isopropyl-1,5,9-trimethyl-
CID 9904641
(1R,2R,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-ol
CID 132583591
[(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
[(1S,4R,8E,10E,14S)-8,14-dimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-8,10-dien-4-yl]methanol
CID 155557334

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5Z,7E,11S,12R)-2,8,12-trimethyl-5-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,7-diene-2,12-diol?
The IUPAC name of (1S,2R,5Z,7E,11S,12R)-2,8,12-trimethyl-5-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,7-diene-2,12-diol (CID 163188441) is (1S,2R,5Z,7E,11S,12R)-2,8,12-trimethyl-5-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,7-diene-2,12-diol.
What is the SMILES notation for (1S,2R,5Z,7E,11S,12R)-2,8,12-trimethyl-5-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,7-diene-2,12-diol?
The canonical SMILES for (1S,2R,5Z,7E,11S,12R)-2,8,12-trimethyl-5-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,7-diene-2,12-diol is C/C1=C\C=C(/C(C)C)CC[C@@](C)(O)[C@@H]2CC[C@@](C)(O)[C@H](CC1)O2.
What is the InChIKey of (1S,2R,5Z,7E,11S,12R)-2,8,12-trimethyl-5-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,7-diene-2,12-diol?
The InChIKey is XDUYNXQRONXMCE-JBXQYPPTSA-N. The full InChI is InChI=1S/C20H34O3/c1-14(2)16-8-6-15(3)7-9-17-20(5,22)13-11-18(23-17)19(4,21)12-10-16/h6,8,14,17-18,21-22H,7,9-13H2,1-5H3/b15-6+,16-8-/t17-,18-,19+,20+/m0/s1.
What are the key properties of (1S,2R,5Z,7E,11S,12R)-2,8,12-trimethyl-5-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,7-diene-2,12-diol?
(1S,2R,5Z,7E,11S,12R)-2,8,12-trimethyl-5-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,7-diene-2,12-diol has a molecular weight of 322.49 g/mol, XLogP of 4.14, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5Z,7E,11S,12R)-2,8,12-trimethyl-5-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,7-diene-2,12-diol is sourced from PubChem (CID 163188441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).