(1S,4aS,8aS)-1-hydroxy-4-[2-(3-hydroxy-5-methoxyoxolan-3-yl)ethyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one

C21H34O5 — CID 162656523

IUPAC(1S,4aS,8aS)-1-hydroxy-4-[2-(3-hydroxy-5-methoxyoxolan-3-yl)ethyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
SMILESCOC1CC(O)(CCC2=C(C)C(=O)[C@@H](O)[C@H]3C(C)(C)CCC[C@]23C)CO1
InChIInChI=1S/C21H34O5/c1-13-14(7-10-21(24)11-15(25-5)26-12-21)20(4)9-6-8-19(2,3)18(20)17(23)16(13)22/h15,17-18,23-24H,6-12H2,1-5H3/t15?,17-,18+,20-,21?/m1/s1
InChIKeyKGDDPKLHPRMIEF-FBJNTSCYSA-N
MW366.50 g/mol
LogP2.98
Rot. Bonds4

About (1S,4aS,8aS)-1-hydroxy-4-[2-(3-hydroxy-5-methoxyoxolan-3-yl)ethyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one

(1S,4aS,8aS)-1-hydroxy-4-[2-(3-hydroxy-5-methoxyoxolan-3-yl)ethyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one (PubChem CID 162656523) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is (1S,4aS,8aS)-1-hydroxy-4-[2-(3-hydroxy-5-methoxyoxolan-3-yl)ethyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(1S,4aS,8aS)-1-hydroxy-4-[2-(3-hydroxy-5-methoxyoxolan-3-yl)ethyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
PubChem CID162656523
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Name(1S,4aS,8aS)-1-hydroxy-4-[2-(3-hydroxy-5-methoxyoxolan-3-yl)ethyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
SMILESCOC1CC(O)(CCC2=C(C)C(=O)[C@@H](O)[C@H]3C(C)(C)CCC[C@]23C)CO1
InChIInChI=1S/C21H34O5/c1-13-14(7-10-21(24)11-15(25-5)26-12-21)20(4)9-6-8-19(2,3)18(20)17(23)16(13)22/h15,17-18,23-24H,6-12H2,1-5H3/t15?,17-,18+,20-,21?/m1/s1
InChIKeyKGDDPKLHPRMIEF-FBJNTSCYSA-N
XLogP2.98
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,4aS,8aS)-1-hydroxy-4-[2-(3-hydroxy-5-methoxyoxolan-3-yl)ethyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4aS,8aS)-1-hydroxy-4-[2-(3-hydroxy-5-methoxyoxolan-3-yl)ethyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one?
The IUPAC name of (1S,4aS,8aS)-1-hydroxy-4-[2-(3-hydroxy-5-methoxyoxolan-3-yl)ethyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one (CID 162656523) is (1S,4aS,8aS)-1-hydroxy-4-[2-(3-hydroxy-5-methoxyoxolan-3-yl)ethyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one.
What is the SMILES notation for (1S,4aS,8aS)-1-hydroxy-4-[2-(3-hydroxy-5-methoxyoxolan-3-yl)ethyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one?
The canonical SMILES for (1S,4aS,8aS)-1-hydroxy-4-[2-(3-hydroxy-5-methoxyoxolan-3-yl)ethyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one is COC1CC(O)(CCC2=C(C)C(=O)[C@@H](O)[C@H]3C(C)(C)CCC[C@]23C)CO1.
What is the InChIKey of (1S,4aS,8aS)-1-hydroxy-4-[2-(3-hydroxy-5-methoxyoxolan-3-yl)ethyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one?
The InChIKey is KGDDPKLHPRMIEF-FBJNTSCYSA-N. The full InChI is InChI=1S/C21H34O5/c1-13-14(7-10-21(24)11-15(25-5)26-12-21)20(4)9-6-8-19(2,3)18(20)17(23)16(13)22/h15,17-18,23-24H,6-12H2,1-5H3/t15?,17-,18+,20-,21?/m1/s1.
What are the key properties of (1S,4aS,8aS)-1-hydroxy-4-[2-(3-hydroxy-5-methoxyoxolan-3-yl)ethyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one?
(1S,4aS,8aS)-1-hydroxy-4-[2-(3-hydroxy-5-methoxyoxolan-3-yl)ethyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one has a molecular weight of 366.50 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,8aS)-1-hydroxy-4-[2-(3-hydroxy-5-methoxyoxolan-3-yl)ethyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one is sourced from PubChem (CID 162656523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).