[(3S)-5-[(1S,4aR,6S,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentyl] formate

C21H36O3 — CID 100914075

IUPAC[(3S)-5-[(1S,4aR,6S,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentyl] formate
SMILESCC1=CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@H](C)CCOC=O
InChIInChI=1S/C21H36O3/c1-15(11-13-24-14-22)6-8-17-16(2)7-9-18-20(3,4)19(23)10-12-21(17,18)5/h7,14-15,17-19,23H,6,8-13H2,1-5H3/t15-,17-,18-,19-,21+/m0/s1
InChIKeyQIBTZMCMLWXUSJ-QLAGNHFFSA-N
MW336.52 g/mol
LogP4.74
Rot. Bonds7

About [(3S)-5-[(1S,4aR,6S,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentyl] formate

[(3S)-5-[(1S,4aR,6S,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentyl] formate (PubChem CID 100914075) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is [(3S)-5-[(1S,4aR,6S,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentyl] formate.

Molecular Properties

Compound Name[(3S)-5-[(1S,4aR,6S,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentyl] formate
PubChem CID100914075
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Name[(3S)-5-[(1S,4aR,6S,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentyl] formate
SMILESCC1=CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@H](C)CCOC=O
InChIInChI=1S/C21H36O3/c1-15(11-13-24-14-22)6-8-17-16(2)7-9-18-20(3,4)19(23)10-12-21(17,18)5/h7,14-15,17-19,23H,6,8-13H2,1-5H3/t15-,17-,18-,19-,21+/m0/s1
InChIKeyQIBTZMCMLWXUSJ-QLAGNHFFSA-N
XLogP4.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3S)-5-[(1S,4aR,6S,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentyl] formate with MolForge

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Related Compounds

methyl 5-[(1S,4aR,6R,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate
CID 23983742
(2S,4aS,5R,8aR)-5-(hydroxymethyl)-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-ol
CID 135066668
(1S,6R,8aR)-6-hydroxy-1-(5-hydroxy-3-methylpentyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid
CID 15541007
(1S,4aR,6R,8aR)-6-hydroxy-1-[(3S)-5-hydroxy-3-methylpentyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid
CID 102372382
(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methyl acetate
CID 72751362
[5-(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] 3-methylbutanoate
CID 162876763
(2S,4aR,5R,8aS)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-ol
CID 163092020
5-[5-(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enoxy]-4-methylpentan-2-one
CID 163105562
(2S,4aR,5S,8aR)-5-[2-[(1S,2R,4aR,6S,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-ol
CID 162924408
(2S,4aR,5S,8aR)-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,3,4,5,8,8a-hexahydronaphthalen-2-ol
CID 162882007
(2S,4aR)-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,3,4,5,8,8a-hexahydronaphthalen-2-ol
CID 5320666
(4aS,5S,8aR)-5-[(3R)-5-hydroxy-3-methylpentyl]-1,1,4a,6-tetramethyl-4,5,8,8a-tetrahydro-3H-naphthalen-2-one
CID 162998371

Frequently Asked Questions

What is the IUPAC name of [(3S)-5-[(1S,4aR,6S,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentyl] formate?
The IUPAC name of [(3S)-5-[(1S,4aR,6S,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentyl] formate (CID 100914075) is [(3S)-5-[(1S,4aR,6S,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentyl] formate.
What is the SMILES notation for [(3S)-5-[(1S,4aR,6S,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentyl] formate?
The canonical SMILES for [(3S)-5-[(1S,4aR,6S,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentyl] formate is CC1=CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@H](C)CCOC=O.
What is the InChIKey of [(3S)-5-[(1S,4aR,6S,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentyl] formate?
The InChIKey is QIBTZMCMLWXUSJ-QLAGNHFFSA-N. The full InChI is InChI=1S/C21H36O3/c1-15(11-13-24-14-22)6-8-17-16(2)7-9-18-20(3,4)19(23)10-12-21(17,18)5/h7,14-15,17-19,23H,6,8-13H2,1-5H3/t15-,17-,18-,19-,21+/m0/s1.
What are the key properties of [(3S)-5-[(1S,4aR,6S,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentyl] formate?
[(3S)-5-[(1S,4aR,6S,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentyl] formate has a molecular weight of 336.52 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5-[(1S,4aR,6S,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentyl] formate is sourced from PubChem (CID 100914075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).