(1S,19R)-20-oxahexacyclo[10.8.1.01,19.02,11.05,10.016,21]henicosa-2(11),3,5,7,9,12(21),13,15-octaene-17,18-diol

C20H14O3 — CID 165363898

IUPAC(1S,19R)-20-oxahexacyclo[10.8.1.01,19.02,11.05,10.016,21]henicosa-2(11),3,5,7,9,12(21),13,15-octaene-17,18-diol
SMILESOC1c2cccc3c2[C@@]2(O[C@@H]2C1O)c1ccc2ccccc2c1-3
InChIInChI=1S/C20H14O3/c21-17-13-7-3-6-12-15-11-5-2-1-4-10(11)8-9-14(15)20(16(12)13)19(23-20)18(17)22/h1-9,17-19,21-22H/t17?,18?,19-,20+/m1/s1
InChIKeyBZFMVISIXFGYOM-TUNPWDSISA-N
MW302.33 g/mol
LogP2.87
Rot. Bonds

About (1S,19R)-20-oxahexacyclo[10.8.1.01,19.02,11.05,10.016,21]henicosa-2(11),3,5,7,9,12(21),13,15-octaene-17,18-diol

(1S,19R)-20-oxahexacyclo[10.8.1.01,19.02,11.05,10.016,21]henicosa-2(11),3,5,7,9,12(21),13,15-octaene-17,18-diol (PubChem CID 165363898) has the molecular formula C20H14O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is (1S,19R)-20-oxahexacyclo[10.8.1.01,19.02,11.05,10.016,21]henicosa-2(11),3,5,7,9,12(21),13,15-octaene-17,18-diol.

Molecular Properties

Compound Name(1S,19R)-20-oxahexacyclo[10.8.1.01,19.02,11.05,10.016,21]henicosa-2(11),3,5,7,9,12(21),13,15-octaene-17,18-diol
PubChem CID165363898
Molecular FormulaC20H14O3
Molecular Weight302.33 g/mol
Exact Mass302.09
IUPAC Name(1S,19R)-20-oxahexacyclo[10.8.1.01,19.02,11.05,10.016,21]henicosa-2(11),3,5,7,9,12(21),13,15-octaene-17,18-diol
SMILESOC1c2cccc3c2[C@@]2(O[C@@H]2C1O)c1ccc2ccccc2c1-3
InChIInChI=1S/C20H14O3/c21-17-13-7-3-6-12-15-11-5-2-1-4-10(11)8-9-14(15)20(16(12)13)19(23-20)18(17)22/h1-9,17-19,21-22H/t17?,18?,19-,20+/m1/s1
InChIKeyBZFMVISIXFGYOM-TUNPWDSISA-N
XLogP2.87
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,19R)-20-oxahexacyclo[10.8.1.01,19.02,11.05,10.016,21]henicosa-2(11),3,5,7,9,12(21),13,15-octaene-17,18-diol with MolForge

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Related Compounds

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CID 10516581
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CID 15011
7H-benzo[c]fluorene-7-carbaldehyde
CID 175577015
(5R,6R)-5,6-dihydronaphtho[1,2-b]phenanthrene-5,6-diol
CID 19487
7,7-dimethyl-8-(10-naphthalen-2-ylanthracen-9-yl)benzo[c]fluorene
CID 140724269
4-[12-(4-hydroxyphenyl)-12-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]phenol
CID 145326544
2,2-dimethyl-3-naphthalen-1-yloxirane
CID 116864134
spiro[12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene-13,9'-fluorene]
CID 16719393
(1R,3S,4S,5R)-2-oxahexacyclo[15.2.1.01,3.06,19.09,18.010,15]icosa-6(19),7,9(18),10,12,14,16-heptaene-4,5-diol
CID 10469465
(12S)-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-ol
CID 24766854

Frequently Asked Questions

What is the IUPAC name of (1S,19R)-20-oxahexacyclo[10.8.1.01,19.02,11.05,10.016,21]henicosa-2(11),3,5,7,9,12(21),13,15-octaene-17,18-diol?
The IUPAC name of (1S,19R)-20-oxahexacyclo[10.8.1.01,19.02,11.05,10.016,21]henicosa-2(11),3,5,7,9,12(21),13,15-octaene-17,18-diol (CID 165363898) is (1S,19R)-20-oxahexacyclo[10.8.1.01,19.02,11.05,10.016,21]henicosa-2(11),3,5,7,9,12(21),13,15-octaene-17,18-diol.
What is the SMILES notation for (1S,19R)-20-oxahexacyclo[10.8.1.01,19.02,11.05,10.016,21]henicosa-2(11),3,5,7,9,12(21),13,15-octaene-17,18-diol?
The canonical SMILES for (1S,19R)-20-oxahexacyclo[10.8.1.01,19.02,11.05,10.016,21]henicosa-2(11),3,5,7,9,12(21),13,15-octaene-17,18-diol is OC1c2cccc3c2[C@@]2(O[C@@H]2C1O)c1ccc2ccccc2c1-3.
What is the InChIKey of (1S,19R)-20-oxahexacyclo[10.8.1.01,19.02,11.05,10.016,21]henicosa-2(11),3,5,7,9,12(21),13,15-octaene-17,18-diol?
The InChIKey is BZFMVISIXFGYOM-TUNPWDSISA-N. The full InChI is InChI=1S/C20H14O3/c21-17-13-7-3-6-12-15-11-5-2-1-4-10(11)8-9-14(15)20(16(12)13)19(23-20)18(17)22/h1-9,17-19,21-22H/t17?,18?,19-,20+/m1/s1.
What are the key properties of (1S,19R)-20-oxahexacyclo[10.8.1.01,19.02,11.05,10.016,21]henicosa-2(11),3,5,7,9,12(21),13,15-octaene-17,18-diol?
(1S,19R)-20-oxahexacyclo[10.8.1.01,19.02,11.05,10.016,21]henicosa-2(11),3,5,7,9,12(21),13,15-octaene-17,18-diol has a molecular weight of 302.33 g/mol, XLogP of 2.87, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,19R)-20-oxahexacyclo[10.8.1.01,19.02,11.05,10.016,21]henicosa-2(11),3,5,7,9,12(21),13,15-octaene-17,18-diol is sourced from PubChem (CID 165363898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).