(1R,3S,4S,7R,10S)-1,4-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-one

C20H30O4 — CID 135019167

IUPAC(1R,3S,4S,7R,10S)-1,4-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-one
SMILESCC1=C2C(=O)C[C@]3(C)CC[C@H]4OC[C@@]4(O)[C@H]3C[C@](O)(CC1)C2(C)C
InChIInChI=1S/C20H30O4/c1-12-5-8-19(22)10-14-18(4,7-6-15-20(14,23)11-24-15)9-13(21)16(12)17(19,2)3/h14-15,22-23H,5-11H2,1-4H3/t14-,15+,18-,19+,20+/m0/s1
InChIKeyCDOHTVOCFWMJDO-OBNKQFAMSA-N
MW334.46 g/mol
LogP2.76
Rot. Bonds

About (1R,3S,4S,7R,10S)-1,4-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-one

(1R,3S,4S,7R,10S)-1,4-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-one (PubChem CID 135019167) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (1R,3S,4S,7R,10S)-1,4-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-one.

Molecular Properties

Compound Name(1R,3S,4S,7R,10S)-1,4-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-one
PubChem CID135019167
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(1R,3S,4S,7R,10S)-1,4-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-one
SMILESCC1=C2C(=O)C[C@]3(C)CC[C@H]4OC[C@@]4(O)[C@H]3C[C@](O)(CC1)C2(C)C
InChIInChI=1S/C20H30O4/c1-12-5-8-19(22)10-14-18(4,7-6-15-20(14,23)11-24-15)9-13(21)16(12)17(19,2)3/h14-15,22-23H,5-11H2,1-4H3/t14-,15+,18-,19+,20+/m0/s1
InChIKeyCDOHTVOCFWMJDO-OBNKQFAMSA-N
XLogP2.76
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 ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,3S,4S,7R,10S)-1,4-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,7R,10S)-1,4-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-one?
The IUPAC name of (1R,3S,4S,7R,10S)-1,4-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-one (CID 135019167) is (1R,3S,4S,7R,10S)-1,4-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-one.
What is the SMILES notation for (1R,3S,4S,7R,10S)-1,4-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-one?
The canonical SMILES for (1R,3S,4S,7R,10S)-1,4-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-one is CC1=C2C(=O)C[C@]3(C)CC[C@H]4OC[C@@]4(O)[C@H]3C[C@](O)(CC1)C2(C)C.
What is the InChIKey of (1R,3S,4S,7R,10S)-1,4-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-one?
The InChIKey is CDOHTVOCFWMJDO-OBNKQFAMSA-N. The full InChI is InChI=1S/C20H30O4/c1-12-5-8-19(22)10-14-18(4,7-6-15-20(14,23)11-24-15)9-13(21)16(12)17(19,2)3/h14-15,22-23H,5-11H2,1-4H3/t14-,15+,18-,19+,20+/m0/s1.
What are the key properties of (1R,3S,4S,7R,10S)-1,4-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-one?
(1R,3S,4S,7R,10S)-1,4-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-one has a molecular weight of 334.46 g/mol, XLogP of 2.76, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,7R,10S)-1,4-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-one is sourced from PubChem (CID 135019167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).