(4S,10R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-16-one

C20H30O — CID 135067288

IUPAC(4S,10R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-16-one
SMILESCC1=CC23CC[C@H]4C(C)(C)CCCC4(C)[C@H]2CCC1C3=O
InChIInChI=1S/C20H30O/c1-13-12-20-11-8-15-18(2,3)9-5-10-19(15,4)16(20)7-6-14(13)17(20)21/h12,14-16H,5-11H2,1-4H3/t14?,15-,16+,19?,20?/m0/s1
InChIKeyDQPXOGBNWPGKBU-FHIIMIHHSA-N
MW286.46 g/mol
LogP5.15
Rot. Bonds

About (4S,10R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-16-one

(4S,10R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-16-one (PubChem CID 135067288) has the molecular formula C20H30O and a molecular weight of 286.46 g/mol. Its IUPAC name is (4S,10R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-16-one.

Molecular Properties

Compound Name(4S,10R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-16-one
PubChem CID135067288
Molecular FormulaC20H30O
Molecular Weight286.46 g/mol
Exact Mass286.23
IUPAC Name(4S,10R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-16-one
SMILESCC1=CC23CC[C@H]4C(C)(C)CCCC4(C)[C@H]2CCC1C3=O
InChIInChI=1S/C20H30O/c1-13-12-20-11-8-15-18(2,3)9-5-10-19(15,4)16(20)7-6-14(13)17(20)21/h12,14-16H,5-11H2,1-4H3/t14?,15-,16+,19?,20?/m0/s1
InChIKeyDQPXOGBNWPGKBU-FHIIMIHHSA-N
XLogP5.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.46
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,4R,9R,10S,13R,14S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 162879066
(4S,9S,10R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene
CID 6432491
(1S,4S,9S,13R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene
CID 162958680
(1S,4S,9S,10R,12S)-5,5,9-trimethyl-17-propan-2-yl-14-oxatetracyclo[10.3.2.01,10.04,9]heptadec-16-ene-13,15-dione
CID 101114883
(1S,5R,6S,11R,15R,23S)-1,5,6,7,11,15,19,19,23-nonamethylhexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-7-ene
CID 10743294
(1S,4aS,4bR,8aR,10aS)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carbaldehyde
CID 11709047
2,4b,8,8,10a-pentamethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene
CID 14264198
(4bS,10aR)-4b,8,8,10a-tetramethyl-1-methylidene-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one
CID 135049419
3,4a,7,7,10a-pentamethyl-1,2,3,5,6,6a,8,9,10,10b-decahydrobenzo[f]chromene
CID 619276
(4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1,2,3,5,6,6a,8,9,10,10b-decahydrobenzo[f]chromene
CID 15600013
2-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 162936021
(1R,4R,9R,10S,13R,14R)-14-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 102331307

Frequently Asked Questions

What is the IUPAC name of (4S,10R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-16-one?
The IUPAC name of (4S,10R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-16-one (CID 135067288) is (4S,10R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-16-one.
What is the SMILES notation for (4S,10R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-16-one?
The canonical SMILES for (4S,10R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-16-one is CC1=CC23CC[C@H]4C(C)(C)CCCC4(C)[C@H]2CCC1C3=O.
What is the InChIKey of (4S,10R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-16-one?
The InChIKey is DQPXOGBNWPGKBU-FHIIMIHHSA-N. The full InChI is InChI=1S/C20H30O/c1-13-12-20-11-8-15-18(2,3)9-5-10-19(15,4)16(20)7-6-14(13)17(20)21/h12,14-16H,5-11H2,1-4H3/t14?,15-,16+,19?,20?/m0/s1.
What are the key properties of (4S,10R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-16-one?
(4S,10R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-16-one has a molecular weight of 286.46 g/mol, XLogP of 5.15, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,10R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-16-one is sourced from PubChem (CID 135067288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).