(1R,4R,9S,12S,13S)-12,13-dihydroxy-8,8-dimethyl-14-propan-2-yl-2-oxatetracyclo[10.4.0.01,4.04,9]hexadec-14-en-3-one

C20H30O4 — CID 52921236

IUPAC(1R,4R,9S,12S,13S)-12,13-dihydroxy-8,8-dimethyl-14-propan-2-yl-2-oxatetracyclo[10.4.0.01,4.04,9]hexadec-14-en-3-one
SMILESCC(C)C1=CC[C@@]23OC(=O)[C@@]24CCCC(C)(C)[C@@H]4CC[C@]3(O)[C@H]1O
InChIInChI=1S/C20H30O4/c1-12(2)13-6-11-20-18(16(22)24-20)9-5-8-17(3,4)14(18)7-10-19(20,23)15(13)21/h6,12,14-15,21,23H,5,7-11H2,1-4H3/t14-,15-,18-,19-,20+/m0/s1
InChIKeyCFDURVOYCSKERV-HVXNZKGKSA-N
MW334.46 g/mol
LogP2.97
Rot. Bonds1

About (1R,4R,9S,12S,13S)-12,13-dihydroxy-8,8-dimethyl-14-propan-2-yl-2-oxatetracyclo[10.4.0.01,4.04,9]hexadec-14-en-3-one

(1R,4R,9S,12S,13S)-12,13-dihydroxy-8,8-dimethyl-14-propan-2-yl-2-oxatetracyclo[10.4.0.01,4.04,9]hexadec-14-en-3-one (PubChem CID 52921236) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (1R,4R,9S,12S,13S)-12,13-dihydroxy-8,8-dimethyl-14-propan-2-yl-2-oxatetracyclo[10.4.0.01,4.04,9]hexadec-14-en-3-one.

Molecular Properties

Compound Name(1R,4R,9S,12S,13S)-12,13-dihydroxy-8,8-dimethyl-14-propan-2-yl-2-oxatetracyclo[10.4.0.01,4.04,9]hexadec-14-en-3-one
PubChem CID52921236
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(1R,4R,9S,12S,13S)-12,13-dihydroxy-8,8-dimethyl-14-propan-2-yl-2-oxatetracyclo[10.4.0.01,4.04,9]hexadec-14-en-3-one
SMILESCC(C)C1=CC[C@@]23OC(=O)[C@@]24CCCC(C)(C)[C@@H]4CC[C@]3(O)[C@H]1O
InChIInChI=1S/C20H30O4/c1-12(2)13-6-11-20-18(16(22)24-20)9-5-8-17(3,4)14(18)7-10-19(20,23)15(13)21/h6,12,14-15,21,23H,5,7-11H2,1-4H3/t14-,15-,18-,19-,20+/m0/s1
InChIKeyCFDURVOYCSKERV-HVXNZKGKSA-N
XLogP2.97
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,4R,9S,12S,13S)-12,13-dihydroxy-8,8-dimethyl-14-propan-2-yl-2-oxatetracyclo[10.4.0.01,4.04,9]hexadec-14-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,9S,12S,13S)-12,13-dihydroxy-8,8-dimethyl-14-propan-2-yl-2-oxatetracyclo[10.4.0.01,4.04,9]hexadec-14-en-3-one?
The IUPAC name of (1R,4R,9S,12S,13S)-12,13-dihydroxy-8,8-dimethyl-14-propan-2-yl-2-oxatetracyclo[10.4.0.01,4.04,9]hexadec-14-en-3-one (CID 52921236) is (1R,4R,9S,12S,13S)-12,13-dihydroxy-8,8-dimethyl-14-propan-2-yl-2-oxatetracyclo[10.4.0.01,4.04,9]hexadec-14-en-3-one.
What is the SMILES notation for (1R,4R,9S,12S,13S)-12,13-dihydroxy-8,8-dimethyl-14-propan-2-yl-2-oxatetracyclo[10.4.0.01,4.04,9]hexadec-14-en-3-one?
The canonical SMILES for (1R,4R,9S,12S,13S)-12,13-dihydroxy-8,8-dimethyl-14-propan-2-yl-2-oxatetracyclo[10.4.0.01,4.04,9]hexadec-14-en-3-one is CC(C)C1=CC[C@@]23OC(=O)[C@@]24CCCC(C)(C)[C@@H]4CC[C@]3(O)[C@H]1O.
What is the InChIKey of (1R,4R,9S,12S,13S)-12,13-dihydroxy-8,8-dimethyl-14-propan-2-yl-2-oxatetracyclo[10.4.0.01,4.04,9]hexadec-14-en-3-one?
The InChIKey is CFDURVOYCSKERV-HVXNZKGKSA-N. The full InChI is InChI=1S/C20H30O4/c1-12(2)13-6-11-20-18(16(22)24-20)9-5-8-17(3,4)14(18)7-10-19(20,23)15(13)21/h6,12,14-15,21,23H,5,7-11H2,1-4H3/t14-,15-,18-,19-,20+/m0/s1.
What are the key properties of (1R,4R,9S,12S,13S)-12,13-dihydroxy-8,8-dimethyl-14-propan-2-yl-2-oxatetracyclo[10.4.0.01,4.04,9]hexadec-14-en-3-one?
(1R,4R,9S,12S,13S)-12,13-dihydroxy-8,8-dimethyl-14-propan-2-yl-2-oxatetracyclo[10.4.0.01,4.04,9]hexadec-14-en-3-one has a molecular weight of 334.46 g/mol, XLogP of 2.97, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,9S,12S,13S)-12,13-dihydroxy-8,8-dimethyl-14-propan-2-yl-2-oxatetracyclo[10.4.0.01,4.04,9]hexadec-14-en-3-one is sourced from PubChem (CID 52921236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).