(4S,5R,6S,11S,13S)-11-ethyl-4,8-dimethyl-13-propan-2-yltricyclo[4.4.3.01,5]tridec-7-en-5-ol

C20H34O — CID 164667823

IUPAC(4S,5R,6S,11S,13S)-11-ethyl-4,8-dimethyl-13-propan-2-yltricyclo[4.4.3.01,5]tridec-7-en-5-ol
SMILESCC[C@H]1C[C@@H](C(C)C)[C@H]2C=C(C)CCC13CC[C@H](C)[C@@]23O
InChIInChI=1S/C20H34O/c1-6-16-12-17(13(2)3)18-11-14(4)7-9-19(16)10-8-15(5)20(18,19)21/h11,13,15-18,21H,6-10,12H2,1-5H3/t15-,16-,17-,18+,19?,20+/m0/s1
InChIKeyDCGBHCUFFGQKAX-BHVRKFHISA-N
MW290.49 g/mol
LogP5.19
Rot. Bonds2

About (4S,5R,6S,11S,13S)-11-ethyl-4,8-dimethyl-13-propan-2-yltricyclo[4.4.3.01,5]tridec-7-en-5-ol

(4S,5R,6S,11S,13S)-11-ethyl-4,8-dimethyl-13-propan-2-yltricyclo[4.4.3.01,5]tridec-7-en-5-ol (PubChem CID 164667823) has the molecular formula C20H34O and a molecular weight of 290.49 g/mol. Its IUPAC name is (4S,5R,6S,11S,13S)-11-ethyl-4,8-dimethyl-13-propan-2-yltricyclo[4.4.3.01,5]tridec-7-en-5-ol.

Molecular Properties

Compound Name(4S,5R,6S,11S,13S)-11-ethyl-4,8-dimethyl-13-propan-2-yltricyclo[4.4.3.01,5]tridec-7-en-5-ol
PubChem CID164667823
Molecular FormulaC20H34O
Molecular Weight290.49 g/mol
Exact Mass290.26
IUPAC Name(4S,5R,6S,11S,13S)-11-ethyl-4,8-dimethyl-13-propan-2-yltricyclo[4.4.3.01,5]tridec-7-en-5-ol
SMILESCC[C@H]1C[C@@H](C(C)C)[C@H]2C=C(C)CCC13CC[C@H](C)[C@@]23O
InChIInChI=1S/C20H34O/c1-6-16-12-17(13(2)3)18-11-14(4)7-9-19(16)10-8-15(5)20(18,19)21/h11,13,15-18,21H,6-10,12H2,1-5H3/t15-,16-,17-,18+,19?,20+/m0/s1
InChIKeyDCGBHCUFFGQKAX-BHVRKFHISA-N
XLogP5.19
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.49
LogP ≤ 55.19
H-Bond Donors ≤ 51
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 (4S,5R,6S,11S,13S)-11-ethyl-4,8-dimethyl-13-propan-2-yltricyclo[4.4.3.01,5]tridec-7-en-5-ol?
The IUPAC name of (4S,5R,6S,11S,13S)-11-ethyl-4,8-dimethyl-13-propan-2-yltricyclo[4.4.3.01,5]tridec-7-en-5-ol (CID 164667823) is (4S,5R,6S,11S,13S)-11-ethyl-4,8-dimethyl-13-propan-2-yltricyclo[4.4.3.01,5]tridec-7-en-5-ol.
What is the SMILES notation for (4S,5R,6S,11S,13S)-11-ethyl-4,8-dimethyl-13-propan-2-yltricyclo[4.4.3.01,5]tridec-7-en-5-ol?
The canonical SMILES for (4S,5R,6S,11S,13S)-11-ethyl-4,8-dimethyl-13-propan-2-yltricyclo[4.4.3.01,5]tridec-7-en-5-ol is CC[C@H]1C[C@@H](C(C)C)[C@H]2C=C(C)CCC13CC[C@H](C)[C@@]23O.
What is the InChIKey of (4S,5R,6S,11S,13S)-11-ethyl-4,8-dimethyl-13-propan-2-yltricyclo[4.4.3.01,5]tridec-7-en-5-ol?
The InChIKey is DCGBHCUFFGQKAX-BHVRKFHISA-N. The full InChI is InChI=1S/C20H34O/c1-6-16-12-17(13(2)3)18-11-14(4)7-9-19(16)10-8-15(5)20(18,19)21/h11,13,15-18,21H,6-10,12H2,1-5H3/t15-,16-,17-,18+,19?,20+/m0/s1.
What are the key properties of (4S,5R,6S,11S,13S)-11-ethyl-4,8-dimethyl-13-propan-2-yltricyclo[4.4.3.01,5]tridec-7-en-5-ol?
(4S,5R,6S,11S,13S)-11-ethyl-4,8-dimethyl-13-propan-2-yltricyclo[4.4.3.01,5]tridec-7-en-5-ol has a molecular weight of 290.49 g/mol, XLogP of 5.19, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S,11S,13S)-11-ethyl-4,8-dimethyl-13-propan-2-yltricyclo[4.4.3.01,5]tridec-7-en-5-ol is sourced from PubChem (CID 164667823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).