(2R)-2-[[(1R,4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-3-methyl-2H-furan-5-one

C20H30O3 — CID 155513709

IUPAC(2R)-2-[[(1R,4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-3-methyl-2H-furan-5-one
SMILESC=C1CC[C@@H]2C(C)(C)[C@@H](O)CC[C@@]2(C)[C@@H]1C[C@H]1OC(=O)C=C1C
InChIInChI=1S/C20H30O3/c1-12-6-7-16-19(3,4)17(21)8-9-20(16,5)14(12)11-15-13(2)10-18(22)23-15/h10,14-17,21H,1,6-9,11H2,2-5H3/t14-,15-,16-,17+,20+/m1/s1
InChIKeyKYUNUNFBPZMSAD-PANQXIRQSA-N
MW318.46 g/mol
LogP4.02
Rot. Bonds2

About (2R)-2-[[(1R,4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-3-methyl-2H-furan-5-one

(2R)-2-[[(1R,4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-3-methyl-2H-furan-5-one (PubChem CID 155513709) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (2R)-2-[[(1R,4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-3-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-2-[[(1R,4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-3-methyl-2H-furan-5-one
PubChem CID155513709
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(2R)-2-[[(1R,4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-3-methyl-2H-furan-5-one
SMILESC=C1CC[C@@H]2C(C)(C)[C@@H](O)CC[C@@]2(C)[C@@H]1C[C@H]1OC(=O)C=C1C
InChIInChI=1S/C20H30O3/c1-12-6-7-16-19(3,4)17(21)8-9-20(16,5)14(12)11-15-13(2)10-18(22)23-15/h10,14-17,21H,1,6-9,11H2,2-5H3/t14-,15-,16-,17+,20+/m1/s1
InChIKeyKYUNUNFBPZMSAD-PANQXIRQSA-N
XLogP4.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2R)-2-[[(1R,4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-3-methyl-2H-furan-5-one?
The IUPAC name of (2R)-2-[[(1R,4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-3-methyl-2H-furan-5-one (CID 155513709) is (2R)-2-[[(1R,4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-3-methyl-2H-furan-5-one.
What is the SMILES notation for (2R)-2-[[(1R,4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-3-methyl-2H-furan-5-one?
The canonical SMILES for (2R)-2-[[(1R,4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-3-methyl-2H-furan-5-one is C=C1CC[C@@H]2C(C)(C)[C@@H](O)CC[C@@]2(C)[C@@H]1C[C@H]1OC(=O)C=C1C.
What is the InChIKey of (2R)-2-[[(1R,4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-3-methyl-2H-furan-5-one?
The InChIKey is KYUNUNFBPZMSAD-PANQXIRQSA-N. The full InChI is InChI=1S/C20H30O3/c1-12-6-7-16-19(3,4)17(21)8-9-20(16,5)14(12)11-15-13(2)10-18(22)23-15/h10,14-17,21H,1,6-9,11H2,2-5H3/t14-,15-,16-,17+,20+/m1/s1.
What are the key properties of (2R)-2-[[(1R,4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-3-methyl-2H-furan-5-one?
(2R)-2-[[(1R,4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-3-methyl-2H-furan-5-one has a molecular weight of 318.46 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1R,4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-3-methyl-2H-furan-5-one is sourced from PubChem (CID 155513709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).