(15S,18S)-16-oxapentacyclo[6.6.4.02,7.09,14.015,18]octadeca-2,4,6,9,11,13-hexaen-8-ol

C17H14O2 — CID 101171618

IUPAC(15S,18S)-16-oxapentacyclo[6.6.4.02,7.09,14.015,18]octadeca-2,4,6,9,11,13-hexaen-8-ol
SMILESOC12c3ccccc3C(c3ccccc31)[C@@H]1OC[C@@H]12
InChIInChI=1S/C17H14O2/c18-17-12-7-3-1-5-10(12)15(16-14(17)9-19-16)11-6-2-4-8-13(11)17/h1-8,14-16,18H,9H2/t14-,15?,16+,17?/m0/s1
InChIKeyPKQCNTKFYOLTFR-ORBLRFAASA-N
MW250.30 g/mol
LogP2.40
Rot. Bonds

About (15S,18S)-16-oxapentacyclo[6.6.4.02,7.09,14.015,18]octadeca-2,4,6,9,11,13-hexaen-8-ol

(15S,18S)-16-oxapentacyclo[6.6.4.02,7.09,14.015,18]octadeca-2,4,6,9,11,13-hexaen-8-ol (PubChem CID 101171618) has the molecular formula C17H14O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is (15S,18S)-16-oxapentacyclo[6.6.4.02,7.09,14.015,18]octadeca-2,4,6,9,11,13-hexaen-8-ol.

Molecular Properties

Compound Name(15S,18S)-16-oxapentacyclo[6.6.4.02,7.09,14.015,18]octadeca-2,4,6,9,11,13-hexaen-8-ol
PubChem CID101171618
Molecular FormulaC17H14O2
Molecular Weight250.30 g/mol
Exact Mass250.10
IUPAC Name(15S,18S)-16-oxapentacyclo[6.6.4.02,7.09,14.015,18]octadeca-2,4,6,9,11,13-hexaen-8-ol
SMILESOC12c3ccccc3C(c3ccccc31)[C@@H]1OC[C@@H]12
InChIInChI=1S/C17H14O2/c18-17-12-7-3-1-5-10(12)15(16-14(17)9-19-16)11-6-2-4-8-13(11)17/h1-8,14-16,18H,9H2/t14-,15?,16+,17?/m0/s1
InChIKeyPKQCNTKFYOLTFR-ORBLRFAASA-N
XLogP2.40
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(15S,18R)-16-oxapentacyclo[6.6.4.02,7.09,14.015,18]octadeca-2,4,6,9,11,13-hexaen-1-ol
CID 101171617
(15R,16R)-15-(hydroxymethyl)-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-1-ol
CID 101177767
(4S,11R)-3,12-dioxapentacyclo[12.2.1.04,16.05,10.011,15]heptadeca-5,7,9-triene
CID 102131579
(3aR,4S,9S,9aR)-4-hydroxy-9-methoxy-4-phenyl-1,3a,9,9a-tetrahydrobenzo[f][2]benzofuran-3-one
CID 15326393
2,4-dithiaoctacyclo[11.6.6.65,12.01,5.06,11.014,19.020,25.026,31]hentriaconta-6,8,10,14,16,18,20,22,24,26,28,30-dodecaene
CID 101168678
3-amino-2,3-dihydroindene-1,1-diol
CID 70048051
(2S)-2-(2-bromophenyl)oxirane
CID 30071402
2-[2-(carboxymethyl)-1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl]acetic acid
CID 10576392
(1R,9R,11R,12R,14S)-9,11-dimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-triene
CID 99736702
(1R,9S,11S,12S,14S)-9,11-dimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-triene
CID 928982
(1S,9R,11R,12S,14R)-9,11-dimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-triene
CID 98120960
(1R,9S,11S,12R,14S)-9,11-dimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-triene
CID 6955111

Frequently Asked Questions

What is the IUPAC name of (15S,18S)-16-oxapentacyclo[6.6.4.02,7.09,14.015,18]octadeca-2,4,6,9,11,13-hexaen-8-ol?
The IUPAC name of (15S,18S)-16-oxapentacyclo[6.6.4.02,7.09,14.015,18]octadeca-2,4,6,9,11,13-hexaen-8-ol (CID 101171618) is (15S,18S)-16-oxapentacyclo[6.6.4.02,7.09,14.015,18]octadeca-2,4,6,9,11,13-hexaen-8-ol.
What is the SMILES notation for (15S,18S)-16-oxapentacyclo[6.6.4.02,7.09,14.015,18]octadeca-2,4,6,9,11,13-hexaen-8-ol?
The canonical SMILES for (15S,18S)-16-oxapentacyclo[6.6.4.02,7.09,14.015,18]octadeca-2,4,6,9,11,13-hexaen-8-ol is OC12c3ccccc3C(c3ccccc31)[C@@H]1OC[C@@H]12.
What is the InChIKey of (15S,18S)-16-oxapentacyclo[6.6.4.02,7.09,14.015,18]octadeca-2,4,6,9,11,13-hexaen-8-ol?
The InChIKey is PKQCNTKFYOLTFR-ORBLRFAASA-N. The full InChI is InChI=1S/C17H14O2/c18-17-12-7-3-1-5-10(12)15(16-14(17)9-19-16)11-6-2-4-8-13(11)17/h1-8,14-16,18H,9H2/t14-,15?,16+,17?/m0/s1.
What are the key properties of (15S,18S)-16-oxapentacyclo[6.6.4.02,7.09,14.015,18]octadeca-2,4,6,9,11,13-hexaen-8-ol?
(15S,18S)-16-oxapentacyclo[6.6.4.02,7.09,14.015,18]octadeca-2,4,6,9,11,13-hexaen-8-ol has a molecular weight of 250.30 g/mol, XLogP of 2.40, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,18S)-16-oxapentacyclo[6.6.4.02,7.09,14.015,18]octadeca-2,4,6,9,11,13-hexaen-8-ol is sourced from PubChem (CID 101171618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).