(1S,4R,6S,9S,10R,12R,13S,14S)-5,5,9,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecan-6-ol

C20H32O — CID 44566690

IUPAC(1S,4R,6S,9S,10R,12R,13S,14S)-5,5,9,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecan-6-ol
SMILESCC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]3C[C@@H]4[C@@H]5C[C@@]3(CC[C@@H]12)C[C@@]45C
InChIInChI=1S/C20H32O/c1-17(2)14-5-8-20-10-13-12(19(13,4)11-20)9-15(20)18(14,3)7-6-16(17)21/h12-16,21H,5-11H2,1-4H3/t12-,13+,14+,15+,16+,18-,19+,20+/m1/s1
InChIKeyJHYUVBXKRVZLON-VGNGVPKOSA-N
MW288.47 g/mol
LogP4.64
Rot. Bonds

About (1S,4R,6S,9S,10R,12R,13S,14S)-5,5,9,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecan-6-ol

(1S,4R,6S,9S,10R,12R,13S,14S)-5,5,9,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecan-6-ol (PubChem CID 44566690) has the molecular formula C20H32O and a molecular weight of 288.47 g/mol. Its IUPAC name is (1S,4R,6S,9S,10R,12R,13S,14S)-5,5,9,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecan-6-ol.

Molecular Properties

Compound Name(1S,4R,6S,9S,10R,12R,13S,14S)-5,5,9,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecan-6-ol
PubChem CID44566690
Molecular FormulaC20H32O
Molecular Weight288.47 g/mol
Exact Mass288.25
IUPAC Name(1S,4R,6S,9S,10R,12R,13S,14S)-5,5,9,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecan-6-ol
SMILESCC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]3C[C@@H]4[C@@H]5C[C@@]3(CC[C@@H]12)C[C@@]45C
InChIInChI=1S/C20H32O/c1-17(2)14-5-8-20-10-13-12(19(13,4)11-20)9-15(20)18(14,3)7-6-16(17)21/h12-16,21H,5-11H2,1-4H3/t12-,13+,14+,15+,16+,18-,19+,20+/m1/s1
InChIKeyJHYUVBXKRVZLON-VGNGVPKOSA-N
XLogP4.64
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.47
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1S,4R,6S,9S,10R,12R,13S,14S)-5,5,9,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecan-6-ol with MolForge

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Related Compounds

(4S,5S,6R,9S,10R,12S,13S)-5-(hydroxymethyl)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecan-6-ol
CID 11529597
(1R,4R,6S,9R,10S,13S,14S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,14-diol
CID 162948206
(1S,4S,5S,9S,10R,12R,13R)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid
CID 21123975
(5R,9S,12S,13S)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid
CID 3010317
(1S,4S,6R,9S,10R,13R,14R)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,14-diol
CID 26196128
(1R,4R,6S,9S,10S,13S,14R)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,14-diol
CID 162957274
(1R)-1-[(1R,4S,6R,9S,10R,12S)-6-hydroxy-5,5,9-trimethyl-13-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]ethane-1,2-diol
CID 155924905
(1R)-1-[(1R,4S,6S,9S,10R,12S)-6-hydroxy-5,5,9-trimethyl-13-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]ethane-1,2-diol
CID 155925534
5,6-bis(hydroxymethyl)-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 162816441
(1R,4S,6S,9R,10R,13S)-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-6-ol
CID 1275594
(1S,3R,4S,5S,7S,9S,10R,12R,13R)-5-(hydroxymethyl)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-3,7-diol
CID 53230112
(1R,3S,6S,8S,11R,12S,15S,16S,19R,21R,23R)-3,7,7,11,16,20,20-heptamethyl-24-oxahexacyclo[13.9.0.01,23.03,12.06,11.016,21]tetracosane-8,19-diol
CID 162937339

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,9S,10R,12R,13S,14S)-5,5,9,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecan-6-ol?
The IUPAC name of (1S,4R,6S,9S,10R,12R,13S,14S)-5,5,9,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecan-6-ol (CID 44566690) is (1S,4R,6S,9S,10R,12R,13S,14S)-5,5,9,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecan-6-ol.
What is the SMILES notation for (1S,4R,6S,9S,10R,12R,13S,14S)-5,5,9,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecan-6-ol?
The canonical SMILES for (1S,4R,6S,9S,10R,12R,13S,14S)-5,5,9,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecan-6-ol is CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]3C[C@@H]4[C@@H]5C[C@@]3(CC[C@@H]12)C[C@@]45C.
What is the InChIKey of (1S,4R,6S,9S,10R,12R,13S,14S)-5,5,9,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecan-6-ol?
The InChIKey is JHYUVBXKRVZLON-VGNGVPKOSA-N. The full InChI is InChI=1S/C20H32O/c1-17(2)14-5-8-20-10-13-12(19(13,4)11-20)9-15(20)18(14,3)7-6-16(17)21/h12-16,21H,5-11H2,1-4H3/t12-,13+,14+,15+,16+,18-,19+,20+/m1/s1.
What are the key properties of (1S,4R,6S,9S,10R,12R,13S,14S)-5,5,9,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecan-6-ol?
(1S,4R,6S,9S,10R,12R,13S,14S)-5,5,9,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecan-6-ol has a molecular weight of 288.47 g/mol, XLogP of 4.64, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,9S,10R,12R,13S,14S)-5,5,9,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecan-6-ol is sourced from PubChem (CID 44566690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).