3-[2-[(4S,4aR,7S,8aS)-4,7-dihydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one

C20H30O5 — CID 163017463

IUPAC3-[2-[(4S,4aR,7S,8aS)-4,7-dihydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
SMILESCC1(C)C[C@H](O)C[C@]2(C)C(CCC3=CC(=O)OC3)=C(CO)C[C@H](O)[C@H]12
InChIInChI=1S/C20H30O5/c1-19(2)8-14(22)9-20(3)15(5-4-12-6-17(24)25-11-12)13(10-21)7-16(23)18(19)20/h6,14,16,18,21-23H,4-5,7-11H2,1-3H3/t14-,16-,18+,20+/m0/s1
InChIKeyAFDSRXAFGCVZJA-LBLLVPRASA-N
MW350.46 g/mol
LogP2.11
Rot. Bonds4

About 3-[2-[(4S,4aR,7S,8aS)-4,7-dihydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one

3-[2-[(4S,4aR,7S,8aS)-4,7-dihydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one (PubChem CID 163017463) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is 3-[2-[(4S,4aR,7S,8aS)-4,7-dihydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[2-[(4S,4aR,7S,8aS)-4,7-dihydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
PubChem CID163017463
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name3-[2-[(4S,4aR,7S,8aS)-4,7-dihydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
SMILESCC1(C)C[C@H](O)C[C@]2(C)C(CCC3=CC(=O)OC3)=C(CO)C[C@H](O)[C@H]12
InChIInChI=1S/C20H30O5/c1-19(2)8-14(22)9-20(3)15(5-4-12-6-17(24)25-11-12)13(10-21)7-16(23)18(19)20/h6,14,16,18,21-23H,4-5,7-11H2,1-3H3/t14-,16-,18+,20+/m0/s1
InChIKeyAFDSRXAFGCVZJA-LBLLVPRASA-N
XLogP2.11
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4S,4aR,7S,8aS)-4,7-dihydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one?
The IUPAC name of 3-[2-[(4S,4aR,7S,8aS)-4,7-dihydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one (CID 163017463) is 3-[2-[(4S,4aR,7S,8aS)-4,7-dihydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one.
What is the SMILES notation for 3-[2-[(4S,4aR,7S,8aS)-4,7-dihydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one?
The canonical SMILES for 3-[2-[(4S,4aR,7S,8aS)-4,7-dihydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one is CC1(C)C[C@H](O)C[C@]2(C)C(CCC3=CC(=O)OC3)=C(CO)C[C@H](O)[C@H]12.
What is the InChIKey of 3-[2-[(4S,4aR,7S,8aS)-4,7-dihydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one?
The InChIKey is AFDSRXAFGCVZJA-LBLLVPRASA-N. The full InChI is InChI=1S/C20H30O5/c1-19(2)8-14(22)9-20(3)15(5-4-12-6-17(24)25-11-12)13(10-21)7-16(23)18(19)20/h6,14,16,18,21-23H,4-5,7-11H2,1-3H3/t14-,16-,18+,20+/m0/s1.
What are the key properties of 3-[2-[(4S,4aR,7S,8aS)-4,7-dihydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one?
3-[2-[(4S,4aR,7S,8aS)-4,7-dihydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one has a molecular weight of 350.46 g/mol, XLogP of 2.11, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4S,4aR,7S,8aS)-4,7-dihydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one is sourced from PubChem (CID 163017463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).