(1S,4S,9R,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-6-en-12-ol

C20H32O — CID 70383599

IUPAC(1S,4S,9R,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-6-en-12-ol
SMILESC[C@@H]1C[C@]23CC[C@H]4C(C)(C)C=CC[C@]4(C)[C@H]2CC(O)[C@@H]1C3
InChIInChI=1S/C20H32O/c1-13-11-20-9-6-16-18(2,3)7-5-8-19(16,4)17(20)10-15(21)14(13)12-20/h5,7,13-17,21H,6,8-12H2,1-4H3/t13-,14-,15?,16+,17-,19+,20+/m1/s1
InChIKeyCEXREGDZRQEIBB-OIKSFYDPSA-N
MW288.48 g/mol
LogP4.80
Rot. Bonds

About (1S,4S,9R,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-6-en-12-ol

(1S,4S,9R,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-6-en-12-ol (PubChem CID 70383599) has the molecular formula C20H32O and a molecular weight of 288.48 g/mol. Its IUPAC name is (1S,4S,9R,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-6-en-12-ol.

Molecular Properties

Compound Name(1S,4S,9R,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-6-en-12-ol
PubChem CID70383599
Molecular FormulaC20H32O
Molecular Weight288.48 g/mol
Exact Mass288.25
IUPAC Name(1S,4S,9R,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-6-en-12-ol
SMILESC[C@@H]1C[C@]23CC[C@H]4C(C)(C)C=CC[C@]4(C)[C@H]2CC(O)[C@@H]1C3
InChIInChI=1S/C20H32O/c1-13-11-20-9-6-16-18(2,3)7-5-8-19(16,4)17(20)10-15(21)14(13)12-20/h5,7,13-17,21H,6,8-12H2,1-4H3/t13-,14-,15?,16+,17-,19+,20+/m1/s1
InChIKeyCEXREGDZRQEIBB-OIKSFYDPSA-N
XLogP4.80
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.48
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,4S,9R,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-6-en-12-ol with MolForge

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Related Compounds

(1R,4aR,8aR)-5,5,8a-trimethyl-1,2,3,4,4a,8-hexahydronaphthalen-1-ol
CID 165343121
(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-6-ene-5-carboxylic acid
CID 68663436
(4R,9R,10R,13S,14S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-7-ene
CID 3033942
(4aS,6aR,6bR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a,13-diol
CID 25101796
(5S,8R,9S,10R,13S,14S,17R)-17-ethyl-4,4,10,13-tetramethyl-5,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 91700631
(3aS,3bS,5aR,9aR,9bS,11aS)-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,9,9b,10,11,11a-decahydronaphtho[2,1-e][2]benzofuran-1-one
CID 134845796
(5aR,7aS,11bR,13bR)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-amine
CID 144944908
(1R,2R,4aS,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,8-tetrahydro-1H-naphthalen-2-ol
CID 10357832
(1S,4aS,8aR)-2,5,5,8a-tetramethyl-1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,2,3,4,4a,8-hexahydronaphthalene
CID 101193647
(1S,3aR,5aR,5bS,7aS,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene
CID 125030556
methyl 5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 534680
(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

Frequently Asked Questions

What is the IUPAC name of (1S,4S,9R,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-6-en-12-ol?
The IUPAC name of (1S,4S,9R,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-6-en-12-ol (CID 70383599) is (1S,4S,9R,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-6-en-12-ol.
What is the SMILES notation for (1S,4S,9R,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-6-en-12-ol?
The canonical SMILES for (1S,4S,9R,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-6-en-12-ol is C[C@@H]1C[C@]23CC[C@H]4C(C)(C)C=CC[C@]4(C)[C@H]2CC(O)[C@@H]1C3.
What is the InChIKey of (1S,4S,9R,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-6-en-12-ol?
The InChIKey is CEXREGDZRQEIBB-OIKSFYDPSA-N. The full InChI is InChI=1S/C20H32O/c1-13-11-20-9-6-16-18(2,3)7-5-8-19(16,4)17(20)10-15(21)14(13)12-20/h5,7,13-17,21H,6,8-12H2,1-4H3/t13-,14-,15?,16+,17-,19+,20+/m1/s1.
What are the key properties of (1S,4S,9R,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-6-en-12-ol?
(1S,4S,9R,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-6-en-12-ol has a molecular weight of 288.48 g/mol, XLogP of 4.80, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,9R,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-6-en-12-ol is sourced from PubChem (CID 70383599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).