[(2R,3R)-3-[2-[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-3-methyloxiran-2-yl]methanol

C20H34O2 — CID 162987726

IUPAC[(2R,3R)-3-[2-[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-3-methyloxiran-2-yl]methanol
SMILESC=C1CC[C@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)O[C@@H]1CO
InChIInChI=1S/C20H34O2/c1-14-7-8-16-18(2,3)10-6-11-19(16,4)15(14)9-12-20(5)17(13-21)22-20/h15-17,21H,1,6-13H2,2-5H3/t15-,16-,17+,19-,20+/m0/s1
InChIKeyCLZNLMCOGWTWKC-VBYALHQYSA-N
MW306.49 g/mol
LogP4.72
Rot. Bonds4

About [(2R,3R)-3-[2-[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-3-methyloxiran-2-yl]methanol

[(2R,3R)-3-[2-[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-3-methyloxiran-2-yl]methanol (PubChem CID 162987726) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is [(2R,3R)-3-[2-[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-3-methyloxiran-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3R)-3-[2-[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-3-methyloxiran-2-yl]methanol
PubChem CID162987726
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name[(2R,3R)-3-[2-[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-3-methyloxiran-2-yl]methanol
SMILESC=C1CC[C@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)O[C@@H]1CO
InChIInChI=1S/C20H34O2/c1-14-7-8-16-18(2,3)10-6-11-19(16,4)15(14)9-12-20(5)17(13-21)22-20/h15-17,21H,1,6-13H2,2-5H3/t15-,16-,17+,19-,20+/m0/s1
InChIKeyCLZNLMCOGWTWKC-VBYALHQYSA-N
XLogP4.72
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(2R,3R)-3-[2-[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-3-methyloxiran-2-yl]methanol with MolForge

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Related Compounds

8-ethyl-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene
CID 76550188
(E)-5-[(1R,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-en-1-ol
CID 10469492
1-[2-[3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 4675091
5-[(1R,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol
CID 166035410
(E)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enal
CID 14165625
2-[2-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]butanedioic acid
CID 163046740
(2R,3R)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-hydroxy-3-(hydroxymethyl)pentanoic acid
CID 163067161
(1S,4aR,5S,8aR)-5-[2-[(2R,3S)-3-formyl-2-methyloxiran-2-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 162897720
(2R)-4-[2-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one
CID 102413421
(2R)-4-[2-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]-2-hydroxy-2H-furan-5-one
CID 5316082
8-(2-ethylbutyl)-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene
CID 153391734
2-[(1S,4aS,4bS,8aR,10aR)-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]acetic acid
CID 124858042

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-[2-[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-3-methyloxiran-2-yl]methanol?
The IUPAC name of [(2R,3R)-3-[2-[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-3-methyloxiran-2-yl]methanol (CID 162987726) is [(2R,3R)-3-[2-[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-3-methyloxiran-2-yl]methanol.
What is the SMILES notation for [(2R,3R)-3-[2-[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-3-methyloxiran-2-yl]methanol?
The canonical SMILES for [(2R,3R)-3-[2-[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-3-methyloxiran-2-yl]methanol is C=C1CC[C@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)O[C@@H]1CO.
What is the InChIKey of [(2R,3R)-3-[2-[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-3-methyloxiran-2-yl]methanol?
The InChIKey is CLZNLMCOGWTWKC-VBYALHQYSA-N. The full InChI is InChI=1S/C20H34O2/c1-14-7-8-16-18(2,3)10-6-11-19(16,4)15(14)9-12-20(5)17(13-21)22-20/h15-17,21H,1,6-13H2,2-5H3/t15-,16-,17+,19-,20+/m0/s1.
What are the key properties of [(2R,3R)-3-[2-[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-3-methyloxiran-2-yl]methanol?
[(2R,3R)-3-[2-[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-3-methyloxiran-2-yl]methanol has a molecular weight of 306.49 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-[2-[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-3-methyloxiran-2-yl]methanol is sourced from PubChem (CID 162987726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).