(3R)-5-[(1S,3E,5S,7E,11S)-8-(hydroxymethyl)-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-5-yl]-2-methylpent-1-en-3-ol

C20H32O3 — CID 163010453

IUPAC(3R)-5-[(1S,3E,5S,7E,11S)-8-(hydroxymethyl)-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-5-yl]-2-methylpent-1-en-3-ol
SMILESC=C(C)[C@H](O)CC[C@]1(C)/C=C/C[C@]2(C)O[C@H]2CC/C(CO)=C\C1
InChIInChI=1S/C20H32O3/c1-15(2)17(22)9-13-19(3)10-5-11-20(4)18(23-20)7-6-16(14-21)8-12-19/h5,8,10,17-18,21-22H,1,6-7,9,11-14H2,2-4H3/b10-5+,16-8+/t17-,18+,19-,20+/m1/s1
InChIKeyRTUZORNRPXKYFG-SQZQTGHLSA-N
MW320.47 g/mol
LogP3.92
Rot. Bonds5

About (3R)-5-[(1S,3E,5S,7E,11S)-8-(hydroxymethyl)-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-5-yl]-2-methylpent-1-en-3-ol

(3R)-5-[(1S,3E,5S,7E,11S)-8-(hydroxymethyl)-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-5-yl]-2-methylpent-1-en-3-ol (PubChem CID 163010453) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (3R)-5-[(1S,3E,5S,7E,11S)-8-(hydroxymethyl)-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-5-yl]-2-methylpent-1-en-3-ol.

Molecular Properties

Compound Name(3R)-5-[(1S,3E,5S,7E,11S)-8-(hydroxymethyl)-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-5-yl]-2-methylpent-1-en-3-ol
PubChem CID163010453
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(3R)-5-[(1S,3E,5S,7E,11S)-8-(hydroxymethyl)-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-5-yl]-2-methylpent-1-en-3-ol
SMILESC=C(C)[C@H](O)CC[C@]1(C)/C=C/C[C@]2(C)O[C@H]2CC/C(CO)=C\C1
InChIInChI=1S/C20H32O3/c1-15(2)17(22)9-13-19(3)10-5-11-20(4)18(23-20)7-6-16(14-21)8-12-19/h5,8,10,17-18,21-22H,1,6-7,9,11-14H2,2-4H3/b10-5+,16-8+/t17-,18+,19-,20+/m1/s1
InChIKeyRTUZORNRPXKYFG-SQZQTGHLSA-N
XLogP3.92
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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 (3R)-5-[(1S,3E,5S,7E,11S)-8-(hydroxymethyl)-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-5-yl]-2-methylpent-1-en-3-ol with MolForge

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Related Compounds

[(1R,2R,3E,5S,7E,11S)-8-(hydroxymethyl)-5-[(3R)-3-hydroxy-4-methylpent-4-enyl]-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl] 3-methylbut-2-enoate
CID 163030933
[(1S,2S,3E,5R,7E,11R)-8-(hydroxymethyl)-5-[(3R)-3-hydroxy-4-methylpent-4-enyl]-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl] 3-methylbut-2-enoate
CID 163030932
(10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-4-yl)methanol
CID 75033990
(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
[(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
[(3aS,7aR)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol
CID 10726152
methyl (1R,4Z,6E,10R,11E,14S)-10-hydroxy-10,14-dimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,11-triene-4-carboxylate
CID 71520811
[(1R,2R,3Z,5S,11S)-8-(hydroxymethyl)-5-[(E)-4-methoxy-4-methylpent-2-enyl]-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl] 3-methylbut-2-enoate
CID 163064858
2-methyl-5-(2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)pent-1-en-3-ol
CID 54129686
[(1R,4E,7S,11R,14R)-11-hydroxy-14-methyl-10-methylidene-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadec-4-en-4-yl]methyl acetate
CID 71466878
[4-hydroxy-8-(hydroxymethyl)-4,12-dimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-2,7-dien-12-yl] acetate
CID 163115417
6-(furan-3-yl)-2-methylhex-1-en-3-ol
CID 121218914

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[(1S,3E,5S,7E,11S)-8-(hydroxymethyl)-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-5-yl]-2-methylpent-1-en-3-ol?
The IUPAC name of (3R)-5-[(1S,3E,5S,7E,11S)-8-(hydroxymethyl)-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-5-yl]-2-methylpent-1-en-3-ol (CID 163010453) is (3R)-5-[(1S,3E,5S,7E,11S)-8-(hydroxymethyl)-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-5-yl]-2-methylpent-1-en-3-ol.
What is the SMILES notation for (3R)-5-[(1S,3E,5S,7E,11S)-8-(hydroxymethyl)-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-5-yl]-2-methylpent-1-en-3-ol?
The canonical SMILES for (3R)-5-[(1S,3E,5S,7E,11S)-8-(hydroxymethyl)-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-5-yl]-2-methylpent-1-en-3-ol is C=C(C)[C@H](O)CC[C@]1(C)/C=C/C[C@]2(C)O[C@H]2CC/C(CO)=C\C1.
What is the InChIKey of (3R)-5-[(1S,3E,5S,7E,11S)-8-(hydroxymethyl)-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-5-yl]-2-methylpent-1-en-3-ol?
The InChIKey is RTUZORNRPXKYFG-SQZQTGHLSA-N. The full InChI is InChI=1S/C20H32O3/c1-15(2)17(22)9-13-19(3)10-5-11-20(4)18(23-20)7-6-16(14-21)8-12-19/h5,8,10,17-18,21-22H,1,6-7,9,11-14H2,2-4H3/b10-5+,16-8+/t17-,18+,19-,20+/m1/s1.
What are the key properties of (3R)-5-[(1S,3E,5S,7E,11S)-8-(hydroxymethyl)-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-5-yl]-2-methylpent-1-en-3-ol?
(3R)-5-[(1S,3E,5S,7E,11S)-8-(hydroxymethyl)-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-5-yl]-2-methylpent-1-en-3-ol has a molecular weight of 320.47 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[(1S,3E,5S,7E,11S)-8-(hydroxymethyl)-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-5-yl]-2-methylpent-1-en-3-ol is sourced from PubChem (CID 163010453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).