(4R,6R,8R,9S,10S)-8-hydroxy-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]-5,12-dioxatricyclo[8.3.0.04,6]tridec-1-en-13-one

C20H30O4 — CID 162873867

IUPAC(4R,6R,8R,9S,10S)-8-hydroxy-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]-5,12-dioxatricyclo[8.3.0.04,6]tridec-1-en-13-one
SMILESCC(C)=CCC[C@@H](C)[C@@H]1[C@H](O)C[C@@]2(C)O[C@@H]2CC=C2C(=O)OC[C@H]21
InChIInChI=1S/C20H30O4/c1-12(2)6-5-7-13(3)18-15-11-23-19(22)14(15)8-9-17-20(4,24-17)10-16(18)21/h6,8,13,15-18,21H,5,7,9-11H2,1-4H3/t13-,15-,16-,17-,18+,20-/m1/s1
InChIKeyVWLSFZIMFNLSBI-UKQDEDAGSA-N
MW334.46 g/mol
LogP3.40
Rot. Bonds4

About (4R,6R,8R,9S,10S)-8-hydroxy-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]-5,12-dioxatricyclo[8.3.0.04,6]tridec-1-en-13-one

(4R,6R,8R,9S,10S)-8-hydroxy-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]-5,12-dioxatricyclo[8.3.0.04,6]tridec-1-en-13-one (PubChem CID 162873867) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (4R,6R,8R,9S,10S)-8-hydroxy-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]-5,12-dioxatricyclo[8.3.0.04,6]tridec-1-en-13-one.

Molecular Properties

Compound Name(4R,6R,8R,9S,10S)-8-hydroxy-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]-5,12-dioxatricyclo[8.3.0.04,6]tridec-1-en-13-one
PubChem CID162873867
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(4R,6R,8R,9S,10S)-8-hydroxy-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]-5,12-dioxatricyclo[8.3.0.04,6]tridec-1-en-13-one
SMILESCC(C)=CCC[C@@H](C)[C@@H]1[C@H](O)C[C@@]2(C)O[C@@H]2CC=C2C(=O)OC[C@H]21
InChIInChI=1S/C20H30O4/c1-12(2)6-5-7-13(3)18-15-11-23-19(22)14(15)8-9-17-20(4,24-17)10-16(18)21/h6,8,13,15-18,21H,5,7,9-11H2,1-4H3/t13-,15-,16-,17-,18+,20-/m1/s1
InChIKeyVWLSFZIMFNLSBI-UKQDEDAGSA-N
XLogP3.40
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R,3E,5S,6S,7R,9R)-4-formyl-7-hydroxy-9-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-10-oxabicyclo[7.1.0]dec-3-en-5-yl]methyl acetate
CID 162880334
[(6E,9R,10S,10aS)-7-methyl-10-(6-methylhept-5-en-2-yl)-3-oxo-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-9-yl] acetate
CID 163013310
6,15-dihydroxy-3,15-dimethyl-6-(6-methylhept-5-en-2-yl)-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one
CID 85115403
(1R,2S,5S,6S,7R,9R)-9-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-3-oxatetracyclo[7.3.0.01,5.02,12]dodec-10-en-7-ol
CID 162885429
(1R,2S,6R,10S)-3,7-dimethyl-10-(6-methylhept-5-en-2-yl)-11-oxatricyclo[5.3.1.02,6]undec-3-ene
CID 171120076
5-(4-methylpent-3-enyl)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 90326819
(2S,6R,10S)-1,3,7-trimethyl-10-(6-methylhept-5-en-2-yl)-11-oxatricyclo[5.3.1.02,6]undec-3-ene
CID 22832615
(3aR,7S,8R,8aS)-8-hydroxy-1-methyl-7-(6-methylhept-5-en-2-yl)-3,3a,6,7,8,8a-hexahydroazulene-4-carbaldehyde
CID 10447671
(3aR,7S,8R,8aS)-8-hydroxy-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-3,3a,6,7,8,8a-hexahydroazulene-4-carbaldehyde
CID 162976609
(1R,3S,7R,11S,12R)-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde
CID 149356934
(3R,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
CID 54501092
7-hydroxy-5-methyl-8-(6-methylhept-5-en-2-yl)-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-10-one
CID 163133482

Frequently Asked Questions

What is the IUPAC name of (4R,6R,8R,9S,10S)-8-hydroxy-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]-5,12-dioxatricyclo[8.3.0.04,6]tridec-1-en-13-one?
The IUPAC name of (4R,6R,8R,9S,10S)-8-hydroxy-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]-5,12-dioxatricyclo[8.3.0.04,6]tridec-1-en-13-one (CID 162873867) is (4R,6R,8R,9S,10S)-8-hydroxy-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]-5,12-dioxatricyclo[8.3.0.04,6]tridec-1-en-13-one.
What is the SMILES notation for (4R,6R,8R,9S,10S)-8-hydroxy-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]-5,12-dioxatricyclo[8.3.0.04,6]tridec-1-en-13-one?
The canonical SMILES for (4R,6R,8R,9S,10S)-8-hydroxy-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]-5,12-dioxatricyclo[8.3.0.04,6]tridec-1-en-13-one is CC(C)=CCC[C@@H](C)[C@@H]1[C@H](O)C[C@@]2(C)O[C@@H]2CC=C2C(=O)OC[C@H]21.
What is the InChIKey of (4R,6R,8R,9S,10S)-8-hydroxy-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]-5,12-dioxatricyclo[8.3.0.04,6]tridec-1-en-13-one?
The InChIKey is VWLSFZIMFNLSBI-UKQDEDAGSA-N. The full InChI is InChI=1S/C20H30O4/c1-12(2)6-5-7-13(3)18-15-11-23-19(22)14(15)8-9-17-20(4,24-17)10-16(18)21/h6,8,13,15-18,21H,5,7,9-11H2,1-4H3/t13-,15-,16-,17-,18+,20-/m1/s1.
What are the key properties of (4R,6R,8R,9S,10S)-8-hydroxy-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]-5,12-dioxatricyclo[8.3.0.04,6]tridec-1-en-13-one?
(4R,6R,8R,9S,10S)-8-hydroxy-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]-5,12-dioxatricyclo[8.3.0.04,6]tridec-1-en-13-one has a molecular weight of 334.46 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R,8R,9S,10S)-8-hydroxy-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]-5,12-dioxatricyclo[8.3.0.04,6]tridec-1-en-13-one is sourced from PubChem (CID 162873867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).