(1R,9S,10S)-17-(cyclobutylmethyl)tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol

C22H30O — CID 129253369

IUPAC(1R,9S,10S)-17-(cyclobutylmethyl)tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
SMILESOc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)C(CC1CCC1)CC3
InChIInChI=1S/C22H30O/c23-18-8-7-17-13-19-16(12-15-4-3-5-15)9-11-22(21(17)14-18)10-2-1-6-20(19)22/h7-8,14-16,19-20,23H,1-6,9-13H2/t16?,19-,20-,22+/m0/s1
InChIKeyJSOBGPHOWDPRBS-HTVIDTJGSA-N
MW310.48 g/mol
LogP5.59
Rot. Bonds2

About (1R,9S,10S)-17-(cyclobutylmethyl)tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol

(1R,9S,10S)-17-(cyclobutylmethyl)tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol (PubChem CID 129253369) has the molecular formula C22H30O and a molecular weight of 310.48 g/mol. Its IUPAC name is (1R,9S,10S)-17-(cyclobutylmethyl)tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol.

Molecular Properties

Compound Name(1R,9S,10S)-17-(cyclobutylmethyl)tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
PubChem CID129253369
Molecular FormulaC22H30O
Molecular Weight310.48 g/mol
Exact Mass310.23
IUPAC Name(1R,9S,10S)-17-(cyclobutylmethyl)tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
SMILESOc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)C(CC1CCC1)CC3
InChIInChI=1S/C22H30O/c23-18-8-7-17-13-19-16(12-15-4-3-5-15)9-11-22(21(17)14-18)10-2-1-6-20(19)22/h7-8,14-16,19-20,23H,1-6,9-13H2/t16?,19-,20-,22+/m0/s1
InChIKeyJSOBGPHOWDPRBS-HTVIDTJGSA-N
XLogP5.59
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,10S)-17-(cyclobutylmethyl)tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol?
The IUPAC name of (1R,9S,10S)-17-(cyclobutylmethyl)tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol (CID 129253369) is (1R,9S,10S)-17-(cyclobutylmethyl)tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol.
What is the SMILES notation for (1R,9S,10S)-17-(cyclobutylmethyl)tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol?
The canonical SMILES for (1R,9S,10S)-17-(cyclobutylmethyl)tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol is Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)C(CC1CCC1)CC3.
What is the InChIKey of (1R,9S,10S)-17-(cyclobutylmethyl)tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol?
The InChIKey is JSOBGPHOWDPRBS-HTVIDTJGSA-N. The full InChI is InChI=1S/C22H30O/c23-18-8-7-17-13-19-16(12-15-4-3-5-15)9-11-22(21(17)14-18)10-2-1-6-20(19)22/h7-8,14-16,19-20,23H,1-6,9-13H2/t16?,19-,20-,22+/m0/s1.
What are the key properties of (1R,9S,10S)-17-(cyclobutylmethyl)tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol?
(1R,9S,10S)-17-(cyclobutylmethyl)tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol has a molecular weight of 310.48 g/mol, XLogP of 5.59, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10S)-17-(cyclobutylmethyl)tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol is sourced from PubChem (CID 129253369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).