(1S,4R,9S,12R)-9,12-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one

C20H30O4 — CID 144745728

IUPAC(1S,4R,9S,12R)-9,12-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
SMILESCC1=C2[C@@H](O)C(=O)C3(C)C(C[C@H](CC1)C2(C)C)[C@@H]1COC1C[C@@H]3O
InChIInChI=1S/C20H30O4/c1-10-5-6-11-7-13-12-9-24-14(12)8-15(21)20(13,4)18(23)17(22)16(10)19(11,2)3/h11-15,17,21-22H,5-9H2,1-4H3/t11-,12-,13?,14?,15-,17+,20?/m0/s1
InChIKeyVEOGHACKCMCQBF-VQJOUHKTSA-N
MW334.46 g/mol
LogP2.47
Rot. Bonds

About (1S,4R,9S,12R)-9,12-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one

(1S,4R,9S,12R)-9,12-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one (PubChem CID 144745728) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (1S,4R,9S,12R)-9,12-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one.

Molecular Properties

Compound Name(1S,4R,9S,12R)-9,12-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
PubChem CID144745728
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(1S,4R,9S,12R)-9,12-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
SMILESCC1=C2[C@@H](O)C(=O)C3(C)C(C[C@H](CC1)C2(C)C)[C@@H]1COC1C[C@@H]3O
InChIInChI=1S/C20H30O4/c1-10-5-6-11-7-13-12-9-24-14(12)8-15(21)20(13,4)18(23)17(22)16(10)19(11,2)3/h11-15,17,21-22H,5-9H2,1-4H3/t11-,12-,13?,14?,15-,17+,20?/m0/s1
InChIKeyVEOGHACKCMCQBF-VQJOUHKTSA-N
XLogP2.47
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,4R,9S,12R)-9,12-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,9S,12R)-9,12-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?
The IUPAC name of (1S,4R,9S,12R)-9,12-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one (CID 144745728) is (1S,4R,9S,12R)-9,12-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one.
What is the SMILES notation for (1S,4R,9S,12R)-9,12-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?
The canonical SMILES for (1S,4R,9S,12R)-9,12-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one is CC1=C2[C@@H](O)C(=O)C3(C)C(C[C@H](CC1)C2(C)C)[C@@H]1COC1C[C@@H]3O.
What is the InChIKey of (1S,4R,9S,12R)-9,12-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?
The InChIKey is VEOGHACKCMCQBF-VQJOUHKTSA-N. The full InChI is InChI=1S/C20H30O4/c1-10-5-6-11-7-13-12-9-24-14(12)8-15(21)20(13,4)18(23)17(22)16(10)19(11,2)3/h11-15,17,21-22H,5-9H2,1-4H3/t11-,12-,13?,14?,15-,17+,20?/m0/s1.
What are the key properties of (1S,4R,9S,12R)-9,12-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?
(1S,4R,9S,12R)-9,12-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one has a molecular weight of 334.46 g/mol, XLogP of 2.47, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,9S,12R)-9,12-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one is sourced from PubChem (CID 144745728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).