(1R,13S)-12,14-dioxahexacyclo[11.11.0.02,11.03,8.015,24.018,23]tetracosa-2(11),3,5,7,9,15(24),16,18,20,22-decaen-10-ol

C22H14O3 — CID 10336487

IUPAC(1R,13S)-12,14-dioxahexacyclo[11.11.0.02,11.03,8.015,24.018,23]tetracosa-2(11),3,5,7,9,15(24),16,18,20,22-decaen-10-ol
SMILESOc1cc2ccccc2c2c1O[C@@H]1Oc3ccc4ccccc4c3[C@H]21
InChIInChI=1S/C22H14O3/c23-16-11-13-6-2-4-8-15(13)19-20-18-14-7-3-1-5-12(14)9-10-17(18)24-22(20)25-21(16)19/h1-11,20,22-23H/t20-,22+/m1/s1
InChIKeyUOFDCELMFISIES-IRLDBZIGSA-N
MW326.35 g/mol
LogP4.94
Rot. Bonds

About (1R,13S)-12,14-dioxahexacyclo[11.11.0.02,11.03,8.015,24.018,23]tetracosa-2(11),3,5,7,9,15(24),16,18,20,22-decaen-10-ol

(1R,13S)-12,14-dioxahexacyclo[11.11.0.02,11.03,8.015,24.018,23]tetracosa-2(11),3,5,7,9,15(24),16,18,20,22-decaen-10-ol (PubChem CID 10336487) has the molecular formula C22H14O3 and a molecular weight of 326.35 g/mol. Its IUPAC name is (1R,13S)-12,14-dioxahexacyclo[11.11.0.02,11.03,8.015,24.018,23]tetracosa-2(11),3,5,7,9,15(24),16,18,20,22-decaen-10-ol.

Molecular Properties

Compound Name(1R,13S)-12,14-dioxahexacyclo[11.11.0.02,11.03,8.015,24.018,23]tetracosa-2(11),3,5,7,9,15(24),16,18,20,22-decaen-10-ol
PubChem CID10336487
Molecular FormulaC22H14O3
Molecular Weight326.35 g/mol
Exact Mass326.09
IUPAC Name(1R,13S)-12,14-dioxahexacyclo[11.11.0.02,11.03,8.015,24.018,23]tetracosa-2(11),3,5,7,9,15(24),16,18,20,22-decaen-10-ol
SMILESOc1cc2ccccc2c2c1O[C@@H]1Oc3ccc4ccccc4c3[C@H]21
InChIInChI=1S/C22H14O3/c23-16-11-13-6-2-4-8-15(13)19-20-18-14-7-3-1-5-12(14)9-10-17(18)24-22(20)25-21(16)19/h1-11,20,22-23H/t20-,22+/m1/s1
InChIKeyUOFDCELMFISIES-IRLDBZIGSA-N
XLogP4.94
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,13S)-12,14-dioxahexacyclo[11.11.0.02,11.03,8.015,24.018,23]tetracosa-2(11),3,5,7,9,15(24),16,18,20,22-decaen-10-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,13S)-12,14-dioxahexacyclo[11.11.0.02,11.03,8.015,24.018,23]tetracosa-2(11),3,5,7,9,15(24),16,18,20,22-decaen-10-ol?
The IUPAC name of (1R,13S)-12,14-dioxahexacyclo[11.11.0.02,11.03,8.015,24.018,23]tetracosa-2(11),3,5,7,9,15(24),16,18,20,22-decaen-10-ol (CID 10336487) is (1R,13S)-12,14-dioxahexacyclo[11.11.0.02,11.03,8.015,24.018,23]tetracosa-2(11),3,5,7,9,15(24),16,18,20,22-decaen-10-ol.
What is the SMILES notation for (1R,13S)-12,14-dioxahexacyclo[11.11.0.02,11.03,8.015,24.018,23]tetracosa-2(11),3,5,7,9,15(24),16,18,20,22-decaen-10-ol?
The canonical SMILES for (1R,13S)-12,14-dioxahexacyclo[11.11.0.02,11.03,8.015,24.018,23]tetracosa-2(11),3,5,7,9,15(24),16,18,20,22-decaen-10-ol is Oc1cc2ccccc2c2c1O[C@@H]1Oc3ccc4ccccc4c3[C@H]21.
What is the InChIKey of (1R,13S)-12,14-dioxahexacyclo[11.11.0.02,11.03,8.015,24.018,23]tetracosa-2(11),3,5,7,9,15(24),16,18,20,22-decaen-10-ol?
The InChIKey is UOFDCELMFISIES-IRLDBZIGSA-N. The full InChI is InChI=1S/C22H14O3/c23-16-11-13-6-2-4-8-15(13)19-20-18-14-7-3-1-5-12(14)9-10-17(18)24-22(20)25-21(16)19/h1-11,20,22-23H/t20-,22+/m1/s1.
What are the key properties of (1R,13S)-12,14-dioxahexacyclo[11.11.0.02,11.03,8.015,24.018,23]tetracosa-2(11),3,5,7,9,15(24),16,18,20,22-decaen-10-ol?
(1R,13S)-12,14-dioxahexacyclo[11.11.0.02,11.03,8.015,24.018,23]tetracosa-2(11),3,5,7,9,15(24),16,18,20,22-decaen-10-ol has a molecular weight of 326.35 g/mol, XLogP of 4.94, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,13S)-12,14-dioxahexacyclo[11.11.0.02,11.03,8.015,24.018,23]tetracosa-2(11),3,5,7,9,15(24),16,18,20,22-decaen-10-ol is sourced from PubChem (CID 10336487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).