(1R,2R,4aS,8aS)-1-[(3S)-3-hydroxy-3-[(2R)-oxiran-2-yl]butyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol

C20H36O3 — CID 11873210

IUPAC(1R,2R,4aS,8aS)-1-[(3S)-3-hydroxy-3-[(2R)-oxiran-2-yl]butyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
SMILESCC1(C)CCC[C@]2(C)[C@@H](CC[C@](C)(O)[C@H]3CO3)[C@](C)(O)CC[C@@H]12
InChIInChI=1S/C20H36O3/c1-17(2)9-6-10-18(3)14(17)7-11-19(4,21)15(18)8-12-20(5,22)16-13-23-16/h14-16,21-22H,6-13H2,1-5H3/t14-,15+,16+,18-,19+,20-/m0/s1
InChIKeySSSOHKBYCPCHHD-ANOHPKFUSA-N
MW324.51 g/mol
LogP3.91
Rot. Bonds4

About (1R,2R,4aS,8aS)-1-[(3S)-3-hydroxy-3-[(2R)-oxiran-2-yl]butyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol

(1R,2R,4aS,8aS)-1-[(3S)-3-hydroxy-3-[(2R)-oxiran-2-yl]butyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol (PubChem CID 11873210) has the molecular formula C20H36O3 and a molecular weight of 324.51 g/mol. Its IUPAC name is (1R,2R,4aS,8aS)-1-[(3S)-3-hydroxy-3-[(2R)-oxiran-2-yl]butyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol.

Molecular Properties

Compound Name(1R,2R,4aS,8aS)-1-[(3S)-3-hydroxy-3-[(2R)-oxiran-2-yl]butyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
PubChem CID11873210
Molecular FormulaC20H36O3
Molecular Weight324.51 g/mol
Exact Mass324.27
IUPAC Name(1R,2R,4aS,8aS)-1-[(3S)-3-hydroxy-3-[(2R)-oxiran-2-yl]butyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
SMILESCC1(C)CCC[C@]2(C)[C@@H](CC[C@](C)(O)[C@H]3CO3)[C@](C)(O)CC[C@@H]12
InChIInChI=1S/C20H36O3/c1-17(2)9-6-10-18(3)14(17)7-11-19(4,21)15(18)8-12-20(5,22)16-13-23-16/h14-16,21-22H,6-13H2,1-5H3/t14-,15+,16+,18-,19+,20-/m0/s1
InChIKeySSSOHKBYCPCHHD-ANOHPKFUSA-N
XLogP3.91
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,4aS,8aS)-1-[(3S)-3-hydroxy-3-[(2R)-oxiran-2-yl]butyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol with MolForge

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Related Compounds

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9,13-Epoxy-3,15,16,18-labdanetetrol
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(1aS,4aR,7R,8R,8aR)-1a-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphtho[8,8a-b]oxiren-8-ol
CID 132497948
Lagochilline
CID 3482911
(1R,2R,4aR,8S,8aR)-2-(2-hydroxypropan-2-yl)-4a-methylspiro[2,3,4,5,6,7-hexahydro-1H-naphthalene-8,2'-oxirane]-1,8a-diol
CID 137657133
5'-(2-Hydroxyethyl)-5,5'-bis(hydroxymethyl)-2,5,8A-trimethyl-octahydro-2H-spiro[naphthalene-1,2'-oxolan]-6-OL
CID 20975228
(2R,2'R,5S,5'R,6'S,8a'S)-5-(2-hydroxyethyl)-5,5'-bis(hydroxymethyl)-2',5',8a'-trimethyldecahydro-2'H,3H-spiro[furan-2,1'-naphthalen]-6'-ol
CID 23010489
(2R,4aS,5R,5'S,6S,8aS)-5'-(2-hydroxyethyl)-1,1,4a,5',6-pentamethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-ol
CID 11110150
(1S,2S,4aR,4bS,7R,10aS)-7-(1,2-dihydroxyethyl)-1-(hydroxymethyl)-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-2,8a,9-triol
CID 44424010
[(2S,3R)-3-[(2S,3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-3-(hydroxymethyl)oxiran-2-yl]methanol
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Silphanepoxol
CID 122182481
(2S,4aR,5S,5'S,6S,8aR)-5'-(2-hydroxyethyl)-1,1,4a,5',6-pentamethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-ol
CID 637137

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4aS,8aS)-1-[(3S)-3-hydroxy-3-[(2R)-oxiran-2-yl]butyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
The IUPAC name of (1R,2R,4aS,8aS)-1-[(3S)-3-hydroxy-3-[(2R)-oxiran-2-yl]butyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol (CID 11873210) is (1R,2R,4aS,8aS)-1-[(3S)-3-hydroxy-3-[(2R)-oxiran-2-yl]butyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol.
What is the SMILES notation for (1R,2R,4aS,8aS)-1-[(3S)-3-hydroxy-3-[(2R)-oxiran-2-yl]butyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
The canonical SMILES for (1R,2R,4aS,8aS)-1-[(3S)-3-hydroxy-3-[(2R)-oxiran-2-yl]butyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol is CC1(C)CCC[C@]2(C)[C@@H](CC[C@](C)(O)[C@H]3CO3)[C@](C)(O)CC[C@@H]12.
What is the InChIKey of (1R,2R,4aS,8aS)-1-[(3S)-3-hydroxy-3-[(2R)-oxiran-2-yl]butyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
The InChIKey is SSSOHKBYCPCHHD-ANOHPKFUSA-N. The full InChI is InChI=1S/C20H36O3/c1-17(2)9-6-10-18(3)14(17)7-11-19(4,21)15(18)8-12-20(5,22)16-13-23-16/h14-16,21-22H,6-13H2,1-5H3/t14-,15+,16+,18-,19+,20-/m0/s1.
What are the key properties of (1R,2R,4aS,8aS)-1-[(3S)-3-hydroxy-3-[(2R)-oxiran-2-yl]butyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
(1R,2R,4aS,8aS)-1-[(3S)-3-hydroxy-3-[(2R)-oxiran-2-yl]butyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol has a molecular weight of 324.51 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4aS,8aS)-1-[(3S)-3-hydroxy-3-[(2R)-oxiran-2-yl]butyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol is sourced from PubChem (CID 11873210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).