2-[(1R,3aS,9E,12E)-10-(hydroxymethyl)-3a-methyl-6-methylidene-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-1-yl]propan-2-ol

C20H32O2 — CID 11255167

IUPAC2-[(1R,3aS,9E,12E)-10-(hydroxymethyl)-3a-methyl-6-methylidene-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-1-yl]propan-2-ol
SMILESC=C1CC/C=C(/CO)C/C=C2\[C@H](C(C)(C)O)CC[C@@]2(C)CC1
InChIInChI=1S/C20H32O2/c1-15-6-5-7-16(14-21)8-9-18-17(19(2,3)22)11-13-20(18,4)12-10-15/h7,9,17,21-22H,1,5-6,8,10-14H2,2-4H3/b16-7+,18-9+/t17-,20-/m1/s1
InChIKeyYNKXGNNMIQFXGP-PGFRGAQJSA-N
MW304.47 g/mol
LogP4.54
Rot. Bonds2

About 2-[(1R,3aS,9E,12E)-10-(hydroxymethyl)-3a-methyl-6-methylidene-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-1-yl]propan-2-ol

2-[(1R,3aS,9E,12E)-10-(hydroxymethyl)-3a-methyl-6-methylidene-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-1-yl]propan-2-ol (PubChem CID 11255167) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is 2-[(1R,3aS,9E,12E)-10-(hydroxymethyl)-3a-methyl-6-methylidene-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-1-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(1R,3aS,9E,12E)-10-(hydroxymethyl)-3a-methyl-6-methylidene-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-1-yl]propan-2-ol
PubChem CID11255167
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name2-[(1R,3aS,9E,12E)-10-(hydroxymethyl)-3a-methyl-6-methylidene-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-1-yl]propan-2-ol
SMILESC=C1CC/C=C(/CO)C/C=C2\[C@H](C(C)(C)O)CC[C@@]2(C)CC1
InChIInChI=1S/C20H32O2/c1-15-6-5-7-16(14-21)8-9-18-17(19(2,3)22)11-13-20(18,4)12-10-15/h7,9,17,21-22H,1,5-6,8,10-14H2,2-4H3/b16-7+,18-9+/t17-,20-/m1/s1
InChIKeyYNKXGNNMIQFXGP-PGFRGAQJSA-N
XLogP4.54
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3aS,9E,12E)-10-(hydroxymethyl)-3a-methyl-6-methylidene-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-1-yl]propan-2-ol?
The IUPAC name of 2-[(1R,3aS,9E,12E)-10-(hydroxymethyl)-3a-methyl-6-methylidene-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-1-yl]propan-2-ol (CID 11255167) is 2-[(1R,3aS,9E,12E)-10-(hydroxymethyl)-3a-methyl-6-methylidene-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-1-yl]propan-2-ol.
What is the SMILES notation for 2-[(1R,3aS,9E,12E)-10-(hydroxymethyl)-3a-methyl-6-methylidene-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-1-yl]propan-2-ol?
The canonical SMILES for 2-[(1R,3aS,9E,12E)-10-(hydroxymethyl)-3a-methyl-6-methylidene-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-1-yl]propan-2-ol is C=C1CC/C=C(/CO)C/C=C2\[C@H](C(C)(C)O)CC[C@@]2(C)CC1.
What is the InChIKey of 2-[(1R,3aS,9E,12E)-10-(hydroxymethyl)-3a-methyl-6-methylidene-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-1-yl]propan-2-ol?
The InChIKey is YNKXGNNMIQFXGP-PGFRGAQJSA-N. The full InChI is InChI=1S/C20H32O2/c1-15-6-5-7-16(14-21)8-9-18-17(19(2,3)22)11-13-20(18,4)12-10-15/h7,9,17,21-22H,1,5-6,8,10-14H2,2-4H3/b16-7+,18-9+/t17-,20-/m1/s1.
What are the key properties of 2-[(1R,3aS,9E,12E)-10-(hydroxymethyl)-3a-methyl-6-methylidene-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-1-yl]propan-2-ol?
2-[(1R,3aS,9E,12E)-10-(hydroxymethyl)-3a-methyl-6-methylidene-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-1-yl]propan-2-ol has a molecular weight of 304.47 g/mol, XLogP of 4.54, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3aS,9E,12E)-10-(hydroxymethyl)-3a-methyl-6-methylidene-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-1-yl]propan-2-ol is sourced from PubChem (CID 11255167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).