(3R,4S,4aR,8R,8aR)-3,4,8a-trimethyl-4-[(3S)-3-methylpentyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-oxirane]

C20H36O — CID 166035430

IUPAC(3R,4S,4aR,8R,8aR)-3,4,8a-trimethyl-4-[(3S)-3-methylpentyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-oxirane]
SMILESCC[C@H](C)CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CCC[C@]21CO1
InChIInChI=1S/C20H36O/c1-6-15(2)9-12-18(4)16(3)10-13-19(5)17(18)8-7-11-20(19)14-21-20/h15-17H,6-14H2,1-5H3/t15-,16+,17+,18-,19+,20-/m0/s1
InChIKeyCWEMWAQZCDPIJI-BIEDPOGDSA-N
MW292.51 g/mol
LogP5.82
Rot. Bonds4

About (3R,4S,4aR,8R,8aR)-3,4,8a-trimethyl-4-[(3S)-3-methylpentyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-oxirane]

(3R,4S,4aR,8R,8aR)-3,4,8a-trimethyl-4-[(3S)-3-methylpentyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-oxirane] (PubChem CID 166035430) has the molecular formula C20H36O and a molecular weight of 292.51 g/mol. Its IUPAC name is (3R,4S,4aR,8R,8aR)-3,4,8a-trimethyl-4-[(3S)-3-methylpentyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-oxirane].

Molecular Properties

Compound Name(3R,4S,4aR,8R,8aR)-3,4,8a-trimethyl-4-[(3S)-3-methylpentyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-oxirane]
PubChem CID166035430
Molecular FormulaC20H36O
Molecular Weight292.51 g/mol
Exact Mass292.28
IUPAC Name(3R,4S,4aR,8R,8aR)-3,4,8a-trimethyl-4-[(3S)-3-methylpentyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-oxirane]
SMILESCC[C@H](C)CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CCC[C@]21CO1
InChIInChI=1S/C20H36O/c1-6-15(2)9-12-18(4)16(3)10-13-19(5)17(18)8-7-11-20(19)14-21-20/h15-17H,6-14H2,1-5H3/t15-,16+,17+,18-,19+,20-/m0/s1
InChIKeyCWEMWAQZCDPIJI-BIEDPOGDSA-N
XLogP5.82
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.51
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3R,4S,4aR,8R,8aR)-3,4,8a-trimethyl-4-[(3S)-3-methylpentyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-oxirane] with MolForge

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Related Compounds

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CID 142351134
(E)-5-(5-hydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-3-methylpent-2-enoic acid
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Clerodane 6,7-dione
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methyl (3R)-5-[(1S,2R,4aR,5R,6S,7R,8aR)-5,6,7-trihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate
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CID 71374334
(1'R,2'S,4'aS,8'aS)-1'-(hydroxymethyl)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-2'-ol
CID 10516210
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CID 162915903

Frequently Asked Questions

What is the IUPAC name of (3R,4S,4aR,8R,8aR)-3,4,8a-trimethyl-4-[(3S)-3-methylpentyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-oxirane]?
The IUPAC name of (3R,4S,4aR,8R,8aR)-3,4,8a-trimethyl-4-[(3S)-3-methylpentyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-oxirane] (CID 166035430) is (3R,4S,4aR,8R,8aR)-3,4,8a-trimethyl-4-[(3S)-3-methylpentyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-oxirane].
What is the SMILES notation for (3R,4S,4aR,8R,8aR)-3,4,8a-trimethyl-4-[(3S)-3-methylpentyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-oxirane]?
The canonical SMILES for (3R,4S,4aR,8R,8aR)-3,4,8a-trimethyl-4-[(3S)-3-methylpentyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-oxirane] is CC[C@H](C)CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CCC[C@]21CO1.
What is the InChIKey of (3R,4S,4aR,8R,8aR)-3,4,8a-trimethyl-4-[(3S)-3-methylpentyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-oxirane]?
The InChIKey is CWEMWAQZCDPIJI-BIEDPOGDSA-N. The full InChI is InChI=1S/C20H36O/c1-6-15(2)9-12-18(4)16(3)10-13-19(5)17(18)8-7-11-20(19)14-21-20/h15-17H,6-14H2,1-5H3/t15-,16+,17+,18-,19+,20-/m0/s1.
What are the key properties of (3R,4S,4aR,8R,8aR)-3,4,8a-trimethyl-4-[(3S)-3-methylpentyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-oxirane]?
(3R,4S,4aR,8R,8aR)-3,4,8a-trimethyl-4-[(3S)-3-methylpentyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-oxirane] has a molecular weight of 292.51 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,4aR,8R,8aR)-3,4,8a-trimethyl-4-[(3S)-3-methylpentyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-oxirane] is sourced from PubChem (CID 166035430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).