(1S,4aR,5R,8aS)-5-[(1S)-1-hydroxy-2-methylpropyl]-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-ol

C16H28O2 — CID 162994014

IUPAC(1S,4aR,5R,8aS)-5-[(1S)-1-hydroxy-2-methylpropyl]-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-ol
SMILESC=C1CC[C@H](O)[C@@]2(C)CCC[C@@H]([C@@H](O)C(C)C)[C@H]12
InChIInChI=1S/C16H28O2/c1-10(2)15(18)12-6-5-9-16(4)13(17)8-7-11(3)14(12)16/h10,12-15,17-18H,3,5-9H2,1-2,4H3/t12-,13+,14+,15+,16-/m1/s1
InChIKeySCGZRCRARKQYRA-OLMNGRFOSA-N
MW252.40 g/mol
LogP3.14
Rot. Bonds2

About (1S,4aR,5R,8aS)-5-[(1S)-1-hydroxy-2-methylpropyl]-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-ol

(1S,4aR,5R,8aS)-5-[(1S)-1-hydroxy-2-methylpropyl]-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-ol (PubChem CID 162994014) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is (1S,4aR,5R,8aS)-5-[(1S)-1-hydroxy-2-methylpropyl]-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-ol.

Molecular Properties

Compound Name(1S,4aR,5R,8aS)-5-[(1S)-1-hydroxy-2-methylpropyl]-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-ol
PubChem CID162994014
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name(1S,4aR,5R,8aS)-5-[(1S)-1-hydroxy-2-methylpropyl]-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-ol
SMILESC=C1CC[C@H](O)[C@@]2(C)CCC[C@@H]([C@@H](O)C(C)C)[C@H]12
InChIInChI=1S/C16H28O2/c1-10(2)15(18)12-6-5-9-16(4)13(17)8-7-11(3)14(12)16/h10,12-15,17-18H,3,5-9H2,1-2,4H3/t12-,13+,14+,15+,16-/m1/s1
InChIKeySCGZRCRARKQYRA-OLMNGRFOSA-N
XLogP3.14
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,4aR,5R,8aS)-5-[(1S)-1-hydroxy-2-methylpropyl]-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-ol with MolForge

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Related Compounds

(1R,2R,4aR,5R,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,5-diol
CID 10466747
(1S,2R,4aS,5S,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,5-diol
CID 162905517
8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,3a,4,6,7,8-octahydroazulene-4,8-diol
CID 75221124
(1S,1aS,1bS,5R,5aR)-5a-methyl-2-methylidene-1-propan-2-yl-1,1a,1b,3,4,5,6,6a-octahydrocyclopropa[a]inden-5-ol
CID 163191309
(1R,3aR,4R,7aS)-1-(2-hydroxy-2-methylpropyl)-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-4-ol
CID 56672124
2-(1,5-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid
CID 138990134
(1R)-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalen-1-ol
CID 91751364
(1R,2S,3R,6R,7R)-6-methyl-8-methylidenetricyclo[5.3.0.02,6]decan-3-ol
CID 10535328
4,8-dihydroxy-4a-methyl-7-propan-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
CID 72974282
(2R,4aS,8aR)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-ol
CID 163193268
(1R,2R,4aS,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-ol
CID 163013781
6a-methyl-4-methylidene-1,2,3,3a,5,6-hexahydropentalen-1-ol
CID 14262022

Frequently Asked Questions

What is the IUPAC name of (1S,4aR,5R,8aS)-5-[(1S)-1-hydroxy-2-methylpropyl]-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-ol?
The IUPAC name of (1S,4aR,5R,8aS)-5-[(1S)-1-hydroxy-2-methylpropyl]-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-ol (CID 162994014) is (1S,4aR,5R,8aS)-5-[(1S)-1-hydroxy-2-methylpropyl]-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-ol.
What is the SMILES notation for (1S,4aR,5R,8aS)-5-[(1S)-1-hydroxy-2-methylpropyl]-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-ol?
The canonical SMILES for (1S,4aR,5R,8aS)-5-[(1S)-1-hydroxy-2-methylpropyl]-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-ol is C=C1CC[C@H](O)[C@@]2(C)CCC[C@@H]([C@@H](O)C(C)C)[C@H]12.
What is the InChIKey of (1S,4aR,5R,8aS)-5-[(1S)-1-hydroxy-2-methylpropyl]-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-ol?
The InChIKey is SCGZRCRARKQYRA-OLMNGRFOSA-N. The full InChI is InChI=1S/C16H28O2/c1-10(2)15(18)12-6-5-9-16(4)13(17)8-7-11(3)14(12)16/h10,12-15,17-18H,3,5-9H2,1-2,4H3/t12-,13+,14+,15+,16-/m1/s1.
What are the key properties of (1S,4aR,5R,8aS)-5-[(1S)-1-hydroxy-2-methylpropyl]-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-ol?
(1S,4aR,5R,8aS)-5-[(1S)-1-hydroxy-2-methylpropyl]-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-ol has a molecular weight of 252.40 g/mol, XLogP of 3.14, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,5R,8aS)-5-[(1S)-1-hydroxy-2-methylpropyl]-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-ol is sourced from PubChem (CID 162994014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).