(2R)-2-[(Z)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enyl]-3-(hydroxymethyl)-2H-furan-5-one

C25H38O4 — CID 10386412

IUPAC(2R)-2-[(Z)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enyl]-3-(hydroxymethyl)-2H-furan-5-one
SMILESCC1=C(CC/C(=C/C[C@H]2OC(=O)C=C2CO)CO)[C@@]2(C)CCCC(C)(C)[C@@H]2CC1
InChIInChI=1S/C25H38O4/c1-17-6-11-22-24(2,3)12-5-13-25(22,4)20(17)9-7-18(15-26)8-10-21-19(16-27)14-23(28)29-21/h8,14,21-22,26-27H,5-7,9-13,15-16H2,1-4H3/b18-8-/t21-,22+,25-/m1/s1
InChIKeyQJXKKRHELODLFT-CLIBVECOSA-N
MW402.58 g/mol
LogP4.86
Rot. Bonds7

About (2R)-2-[(Z)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enyl]-3-(hydroxymethyl)-2H-furan-5-one

(2R)-2-[(Z)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enyl]-3-(hydroxymethyl)-2H-furan-5-one (PubChem CID 10386412) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is (2R)-2-[(Z)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enyl]-3-(hydroxymethyl)-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-2-[(Z)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enyl]-3-(hydroxymethyl)-2H-furan-5-one
PubChem CID10386412
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Name(2R)-2-[(Z)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enyl]-3-(hydroxymethyl)-2H-furan-5-one
SMILESCC1=C(CC/C(=C/C[C@H]2OC(=O)C=C2CO)CO)[C@@]2(C)CCCC(C)(C)[C@@H]2CC1
InChIInChI=1S/C25H38O4/c1-17-6-11-22-24(2,3)12-5-13-25(22,4)20(17)9-7-18(15-26)8-10-21-19(16-27)14-23(28)29-21/h8,14,21-22,26-27H,5-7,9-13,15-16H2,1-4H3/b18-8-/t21-,22+,25-/m1/s1
InChIKeyQJXKKRHELODLFT-CLIBVECOSA-N
XLogP4.86
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(1E,3E)-6-[(8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-(hydroxymethyl)hexa-1,3-dienyl]-2-hydroxy-2H-furan-5-one
CID 162938648
(5Z)-5-[(E)-5-[(8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enylidene]-4-methylfuran-2-one
CID 163012706
5-[5-(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-(hydroxymethyl)pent-2-enylidene]-4-methylfuran-2-one
CID 85102409
(Z)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
CID 15720133
(2S)-5-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylidenepentane-1,2-diol
CID 162842190
2-[[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione
CID 11232215
(2S)-2-[[(1R,4aR,4bS,8aS,10aS)-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]methyl]-3-(hydroxymethyl)-2H-furan-5-one
CID 163037353
2-[[(1R,4aR,4bS,10aS)-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]methyl]-3-(hydroxymethyl)-2H-furan-5-one
CID 10045716
8-[6-(2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-4,4,7,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalene
CID 162998240
[3-[(E)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-4-(methoxymethoxy)phenyl]methanol
CID 11453490
(2R)-3-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one
CID 162978665
ethyl 5-(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpentanoate
CID 58667498

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(Z)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enyl]-3-(hydroxymethyl)-2H-furan-5-one?
The IUPAC name of (2R)-2-[(Z)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enyl]-3-(hydroxymethyl)-2H-furan-5-one (CID 10386412) is (2R)-2-[(Z)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enyl]-3-(hydroxymethyl)-2H-furan-5-one.
What is the SMILES notation for (2R)-2-[(Z)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enyl]-3-(hydroxymethyl)-2H-furan-5-one?
The canonical SMILES for (2R)-2-[(Z)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enyl]-3-(hydroxymethyl)-2H-furan-5-one is CC1=C(CC/C(=C/C[C@H]2OC(=O)C=C2CO)CO)[C@@]2(C)CCCC(C)(C)[C@@H]2CC1.
What is the InChIKey of (2R)-2-[(Z)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enyl]-3-(hydroxymethyl)-2H-furan-5-one?
The InChIKey is QJXKKRHELODLFT-CLIBVECOSA-N. The full InChI is InChI=1S/C25H38O4/c1-17-6-11-22-24(2,3)12-5-13-25(22,4)20(17)9-7-18(15-26)8-10-21-19(16-27)14-23(28)29-21/h8,14,21-22,26-27H,5-7,9-13,15-16H2,1-4H3/b18-8-/t21-,22+,25-/m1/s1.
What are the key properties of (2R)-2-[(Z)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enyl]-3-(hydroxymethyl)-2H-furan-5-one?
(2R)-2-[(Z)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enyl]-3-(hydroxymethyl)-2H-furan-5-one has a molecular weight of 402.58 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(Z)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enyl]-3-(hydroxymethyl)-2H-furan-5-one is sourced from PubChem (CID 10386412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).