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

C20H30O — CID 15381927

IUPAC(1R,4S,9S,10S,13S)-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-6-one
SMILESCC1(C)C(=O)CC[C@]2(C)[C@@H]1CC[C@@]13C=C[C@@](C)(CC[C@H]12)C3
InChIInChI=1S/C20H30O/c1-17(2)14-6-10-20-12-11-18(3,13-20)8-5-15(20)19(14,4)9-7-16(17)21/h11-12,14-15H,5-10,13H2,1-4H3/t14-,15+,18-,19-,20+/m1/s1
InChIKeyXRTFKEQRSMHTMN-DGWIIEBVSA-N
MW286.46 g/mol
LogP5.15
Rot. Bonds

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

(1R,4S,9S,10S,13S)-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-6-one (PubChem CID 15381927) has the molecular formula C20H30O and a molecular weight of 286.46 g/mol. Its IUPAC name is (1R,4S,9S,10S,13S)-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-6-one.

Molecular Properties

Compound Name(1R,4S,9S,10S,13S)-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-6-one
PubChem CID15381927
Molecular FormulaC20H30O
Molecular Weight286.46 g/mol
Exact Mass286.23
IUPAC Name(1R,4S,9S,10S,13S)-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-6-one
SMILESCC1(C)C(=O)CC[C@]2(C)[C@@H]1CC[C@@]13C=C[C@@](C)(CC[C@H]12)C3
InChIInChI=1S/C20H30O/c1-17(2)14-6-10-20-12-11-18(3,13-20)8-5-15(20)19(14,4)9-7-16(17)21/h11-12,14-15H,5-10,13H2,1-4H3/t14-,15+,18-,19-,20+/m1/s1
InChIKeyXRTFKEQRSMHTMN-DGWIIEBVSA-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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Frequently Asked Questions

What is the IUPAC name of (1R,4S,9S,10S,13S)-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-6-one?
The IUPAC name of (1R,4S,9S,10S,13S)-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-6-one (CID 15381927) is (1R,4S,9S,10S,13S)-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-6-one.
What is the SMILES notation for (1R,4S,9S,10S,13S)-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-6-one?
The canonical SMILES for (1R,4S,9S,10S,13S)-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-6-one is CC1(C)C(=O)CC[C@]2(C)[C@@H]1CC[C@@]13C=C[C@@](C)(CC[C@H]12)C3.
What is the InChIKey of (1R,4S,9S,10S,13S)-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-6-one?
The InChIKey is XRTFKEQRSMHTMN-DGWIIEBVSA-N. The full InChI is InChI=1S/C20H30O/c1-17(2)14-6-10-20-12-11-18(3,13-20)8-5-15(20)19(14,4)9-7-16(17)21/h11-12,14-15H,5-10,13H2,1-4H3/t14-,15+,18-,19-,20+/m1/s1.
What are the key properties of (1R,4S,9S,10S,13S)-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-6-one?
(1R,4S,9S,10S,13S)-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-6-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 (1R,4S,9S,10S,13S)-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-6-one is sourced from PubChem (CID 15381927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).