(1R,2R,4S,5E,7S,10E,14R)-4,10,14-trimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,10-diene-2,4-diol

C20H34O3 — CID 643691

IUPAC(1R,2R,4S,5E,7S,10E,14R)-4,10,14-trimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,10-diene-2,4-diol
SMILESC/C1=C\CC[C@@]2(C)O[C@@H]2[C@H](O)C[C@](C)(O)/C=C/[C@H](C(C)C)CC1
InChIInChI=1S/C20H34O3/c1-14(2)16-9-8-15(3)7-6-11-20(5)18(23-20)17(21)13-19(4,22)12-10-16/h7,10,12,14,16-18,21-22H,6,8-9,11,13H2,1-5H3/b12-10+,15-7+/t16-,17-,18-,19-,20-/m1/s1
InChIKeyRLYASSMUZMAUCA-MNVBMKAVSA-N
MW322.49 g/mol
LogP3.99
Rot. Bonds1

About (1R,2R,4S,5E,7S,10E,14R)-4,10,14-trimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,10-diene-2,4-diol

(1R,2R,4S,5E,7S,10E,14R)-4,10,14-trimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,10-diene-2,4-diol (PubChem CID 643691) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (1R,2R,4S,5E,7S,10E,14R)-4,10,14-trimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,10-diene-2,4-diol.

Molecular Properties

Compound Name(1R,2R,4S,5E,7S,10E,14R)-4,10,14-trimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,10-diene-2,4-diol
PubChem CID643691
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(1R,2R,4S,5E,7S,10E,14R)-4,10,14-trimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,10-diene-2,4-diol
SMILESC/C1=C\CC[C@@]2(C)O[C@@H]2[C@H](O)C[C@](C)(O)/C=C/[C@H](C(C)C)CC1
InChIInChI=1S/C20H34O3/c1-14(2)16-9-8-15(3)7-6-11-20(5)18(23-20)17(21)13-19(4,22)12-10-16/h7,10,12,14,16-18,21-22H,6,8-9,11,13H2,1-5H3/b12-10+,15-7+/t16-,17-,18-,19-,20-/m1/s1
InChIKeyRLYASSMUZMAUCA-MNVBMKAVSA-N
XLogP3.99
TPSA52.99 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 ≤ 53.99
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 (1R,2R,4S,5E,7S,10E,14R)-4,10,14-trimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,10-diene-2,4-diol with MolForge

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Related Compounds

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CID 53495361
(1R,2R,4S,5S,6R,7S)4,5-Epoxygermacra-9Z-en-1,2,6-triol
CID 11380214
Knightol
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Asperdiol
CID 5358793
(1S,3R,5R,7S,8E,12R,13R)-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-ene-7,12-diol
CID 122196280
Arthrobotrisin C
CID 53344588
Arthrobotrisin B
CID 53360482
(1R,4e,6s,7r,10e,14r)-6-hydroxy-10,14-dimethyl-7-(1-methylethenyl)-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-methanol
CID 21582588
Glisoprenin C
CID 10842776
Shiromool
CID 91746548
(1S,3R,5R,8E,12R,13R)-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-en-12-ol
CID 122196279
[(1S,4E,8E,10E,14S)-8,14-dimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-trien-4-yl]methanol
CID 155536410

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5E,7S,10E,14R)-4,10,14-trimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,10-diene-2,4-diol?
The IUPAC name of (1R,2R,4S,5E,7S,10E,14R)-4,10,14-trimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,10-diene-2,4-diol (CID 643691) is (1R,2R,4S,5E,7S,10E,14R)-4,10,14-trimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,10-diene-2,4-diol.
What is the SMILES notation for (1R,2R,4S,5E,7S,10E,14R)-4,10,14-trimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,10-diene-2,4-diol?
The canonical SMILES for (1R,2R,4S,5E,7S,10E,14R)-4,10,14-trimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,10-diene-2,4-diol is C/C1=C\CC[C@@]2(C)O[C@@H]2[C@H](O)C[C@](C)(O)/C=C/[C@H](C(C)C)CC1.
What is the InChIKey of (1R,2R,4S,5E,7S,10E,14R)-4,10,14-trimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,10-diene-2,4-diol?
The InChIKey is RLYASSMUZMAUCA-MNVBMKAVSA-N. The full InChI is InChI=1S/C20H34O3/c1-14(2)16-9-8-15(3)7-6-11-20(5)18(23-20)17(21)13-19(4,22)12-10-16/h7,10,12,14,16-18,21-22H,6,8-9,11,13H2,1-5H3/b12-10+,15-7+/t16-,17-,18-,19-,20-/m1/s1.
What are the key properties of (1R,2R,4S,5E,7S,10E,14R)-4,10,14-trimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,10-diene-2,4-diol?
(1R,2R,4S,5E,7S,10E,14R)-4,10,14-trimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,10-diene-2,4-diol has a molecular weight of 322.49 g/mol, XLogP of 3.99, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5E,7S,10E,14R)-4,10,14-trimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,10-diene-2,4-diol is sourced from PubChem (CID 643691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).