(S)-[(1S,2R,5S,8aR)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-(furan-3-yl)methanol

C24H36O2 — CID 102594190

IUPAC(S)-[(1S,2R,5S,8aR)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-(furan-3-yl)methanol
SMILESC=C(C)CCC[C@]1(C)CCC[C@@H]2C1=CC[C@@H](C)[C@]2(C)[C@H](O)c1ccoc1
InChIInChI=1S/C24H36O2/c1-17(2)8-6-13-23(4)14-7-9-21-20(23)11-10-18(3)24(21,5)22(25)19-12-15-26-16-19/h11-12,15-16,18,21-22,25H,1,6-10,13-14H2,2-5H3/t18-,21-,22-,23-,24+/m1/s1
InChIKeyPNDBZHWLBMYSLH-JXIQEMPDSA-N
MW356.55 g/mol
LogP6.84
Rot. Bonds6

About (S)-[(1S,2R,5S,8aR)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-(furan-3-yl)methanol

(S)-[(1S,2R,5S,8aR)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-(furan-3-yl)methanol (PubChem CID 102594190) has the molecular formula C24H36O2 and a molecular weight of 356.55 g/mol. Its IUPAC name is (S)-[(1S,2R,5S,8aR)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-(furan-3-yl)methanol.

Molecular Properties

Compound Name(S)-[(1S,2R,5S,8aR)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-(furan-3-yl)methanol
PubChem CID102594190
Molecular FormulaC24H36O2
Molecular Weight356.55 g/mol
Exact Mass356.27
IUPAC Name(S)-[(1S,2R,5S,8aR)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-(furan-3-yl)methanol
SMILESC=C(C)CCC[C@]1(C)CCC[C@@H]2C1=CC[C@@H](C)[C@]2(C)[C@H](O)c1ccoc1
InChIInChI=1S/C24H36O2/c1-17(2)8-6-13-23(4)14-7-9-21-20(23)11-10-18(3)24(21,5)22(25)19-12-15-26-16-19/h11-12,15-16,18,21-22,25H,1,6-10,13-14H2,2-5H3/t18-,21-,22-,23-,24+/m1/s1
InChIKeyPNDBZHWLBMYSLH-JXIQEMPDSA-N
XLogP6.84
TPSA33.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (S)-[(1S,2R,5S,8aR)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-(furan-3-yl)methanol with MolForge

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Related Compounds

2-[(1S,2S,5R,8aR)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethanol
CID 10566454
3-[(1R)-2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-1-hydroxyethyl]-2-hydroxy-2H-furan-5-one
CID 10873122
3-[(E)-2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one
CID 11014488
(2R)-3-[2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]acetyl]-2-hydroxy-2H-furan-5-one
CID 54587115
(2R)-2-hydroxy-3-[(1R)-1-hydroxy-2-[1,2,5-trimethyl-5-(3-methylbut-3-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
CID 134836350
[1-(aminomethyl)-4-methylcyclohexyl]-(furan-3-yl)methanol
CID 79137897
[1-(dimethylamino)-4-methylcyclohexyl]-(furan-3-yl)methanol
CID 79074647
(6S)-1-ethenyl-6-methyl-6-(4-methylpent-4-enyl)cyclohexene
CID 11458376
[1-(dimethylamino)cyclopentyl]-(furan-3-yl)methanol
CID 79067235
[1-(aminomethyl)cyclobutyl]-(furan-3-yl)methanol
CID 79138177
[1-(aminomethyl)cyclohexyl]-(furan-3-yl)methanol
CID 79138649
(2R)-5-[2-[(1S,2S,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2-(furan-3-yl)-2,3-dihydropyran-6-one
CID 11485872

Frequently Asked Questions

What is the IUPAC name of (S)-[(1S,2R,5S,8aR)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-(furan-3-yl)methanol?
The IUPAC name of (S)-[(1S,2R,5S,8aR)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-(furan-3-yl)methanol (CID 102594190) is (S)-[(1S,2R,5S,8aR)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-(furan-3-yl)methanol.
What is the SMILES notation for (S)-[(1S,2R,5S,8aR)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-(furan-3-yl)methanol?
The canonical SMILES for (S)-[(1S,2R,5S,8aR)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-(furan-3-yl)methanol is C=C(C)CCC[C@]1(C)CCC[C@@H]2C1=CC[C@@H](C)[C@]2(C)[C@H](O)c1ccoc1.
What is the InChIKey of (S)-[(1S,2R,5S,8aR)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-(furan-3-yl)methanol?
The InChIKey is PNDBZHWLBMYSLH-JXIQEMPDSA-N. The full InChI is InChI=1S/C24H36O2/c1-17(2)8-6-13-23(4)14-7-9-21-20(23)11-10-18(3)24(21,5)22(25)19-12-15-26-16-19/h11-12,15-16,18,21-22,25H,1,6-10,13-14H2,2-5H3/t18-,21-,22-,23-,24+/m1/s1.
What are the key properties of (S)-[(1S,2R,5S,8aR)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-(furan-3-yl)methanol?
(S)-[(1S,2R,5S,8aR)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-(furan-3-yl)methanol has a molecular weight of 356.55 g/mol, XLogP of 6.84, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[(1S,2R,5S,8aR)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-(furan-3-yl)methanol is sourced from PubChem (CID 102594190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).