(1R,2S,6R,7S,9S,11R,13S)-7-hydroxy-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-en-5-one

C20H30O3 — CID 11415897

IUPAC(1R,2S,6R,7S,9S,11R,13S)-7-hydroxy-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-en-5-one
SMILESCC(C)C1=CC(=O)[C@]2(C)[C@H]1[C@H]1CC[C@]3(C)O[C@@H]3C[C@]1(C)C[C@@H]2O
InChIInChI=1S/C20H30O3/c1-11(2)12-8-14(21)20(5)15(22)9-18(3)10-16-19(4,23-16)7-6-13(18)17(12)20/h8,11,13,15-17,22H,6-7,9-10H2,1-5H3/t13-,15+,16-,17-,18+,19+,20+/m1/s1
InChIKeyZNNGULCYBYWDFE-UIUSIFNCSA-N
MW318.46 g/mol
LogP3.50
Rot. Bonds1

About (1R,2S,6R,7S,9S,11R,13S)-7-hydroxy-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-en-5-one

(1R,2S,6R,7S,9S,11R,13S)-7-hydroxy-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-en-5-one (PubChem CID 11415897) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1R,2S,6R,7S,9S,11R,13S)-7-hydroxy-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-en-5-one.

Molecular Properties

Compound Name(1R,2S,6R,7S,9S,11R,13S)-7-hydroxy-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-en-5-one
PubChem CID11415897
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1R,2S,6R,7S,9S,11R,13S)-7-hydroxy-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-en-5-one
SMILESCC(C)C1=CC(=O)[C@]2(C)[C@H]1[C@H]1CC[C@]3(C)O[C@@H]3C[C@]1(C)C[C@@H]2O
InChIInChI=1S/C20H30O3/c1-11(2)12-8-14(21)20(5)15(22)9-18(3)10-16-19(4,23-16)7-6-13(18)17(12)20/h8,11,13,15-17,22H,6-7,9-10H2,1-5H3/t13-,15+,16-,17-,18+,19+,20+/m1/s1
InChIKeyZNNGULCYBYWDFE-UIUSIFNCSA-N
XLogP3.50
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,6R,7S,9S,11R,13S)-7-hydroxy-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-en-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S,9S,11R,13S)-7-hydroxy-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-en-5-one?
The IUPAC name of (1R,2S,6R,7S,9S,11R,13S)-7-hydroxy-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-en-5-one (CID 11415897) is (1R,2S,6R,7S,9S,11R,13S)-7-hydroxy-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-en-5-one.
What is the SMILES notation for (1R,2S,6R,7S,9S,11R,13S)-7-hydroxy-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-en-5-one?
The canonical SMILES for (1R,2S,6R,7S,9S,11R,13S)-7-hydroxy-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-en-5-one is CC(C)C1=CC(=O)[C@]2(C)[C@H]1[C@H]1CC[C@]3(C)O[C@@H]3C[C@]1(C)C[C@@H]2O.
What is the InChIKey of (1R,2S,6R,7S,9S,11R,13S)-7-hydroxy-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-en-5-one?
The InChIKey is ZNNGULCYBYWDFE-UIUSIFNCSA-N. The full InChI is InChI=1S/C20H30O3/c1-11(2)12-8-14(21)20(5)15(22)9-18(3)10-16-19(4,23-16)7-6-13(18)17(12)20/h8,11,13,15-17,22H,6-7,9-10H2,1-5H3/t13-,15+,16-,17-,18+,19+,20+/m1/s1.
What are the key properties of (1R,2S,6R,7S,9S,11R,13S)-7-hydroxy-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-en-5-one?
(1R,2S,6R,7S,9S,11R,13S)-7-hydroxy-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-en-5-one has a molecular weight of 318.46 g/mol, XLogP of 3.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S,9S,11R,13S)-7-hydroxy-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-en-5-one is sourced from PubChem (CID 11415897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).