(1R,6R,13R)-6-(3-hydroxyprop-1-en-2-yl)-7,11,17,19,23-pentaoxahexacyclo[11.10.0.02,10.04,8.014,22.016,20]tricosa-2(10),3,8,14,16(20),21-hexaen-13-ol

C21H18O7 — CID 26087917

IUPAC(1R,6R,13R)-6-(3-hydroxyprop-1-en-2-yl)-7,11,17,19,23-pentaoxahexacyclo[11.10.0.02,10.04,8.014,22.016,20]tricosa-2(10),3,8,14,16(20),21-hexaen-13-ol
SMILESC=C(CO)[C@H]1Cc2cc3c(cc2O1)OC[C@]1(O)c2cc4c(cc2O[C@H]31)OCO4
InChIInChI=1S/C21H18O7/c1-10(7-22)14-3-11-2-12-16(5-15(11)27-14)24-8-21(23)13-4-18-19(26-9-25-18)6-17(13)28-20(12)21/h2,4-6,14,20,22-23H,1,3,7-9H2/t14-,20-,21+/m1/s1
InChIKeyDJHQWCYVXKGRAS-IFZYUDKTSA-N
MW382.37 g/mol
LogP1.98
Rot. Bonds2

About (1R,6R,13R)-6-(3-hydroxyprop-1-en-2-yl)-7,11,17,19,23-pentaoxahexacyclo[11.10.0.02,10.04,8.014,22.016,20]tricosa-2(10),3,8,14,16(20),21-hexaen-13-ol

(1R,6R,13R)-6-(3-hydroxyprop-1-en-2-yl)-7,11,17,19,23-pentaoxahexacyclo[11.10.0.02,10.04,8.014,22.016,20]tricosa-2(10),3,8,14,16(20),21-hexaen-13-ol (PubChem CID 26087917) has the molecular formula C21H18O7 and a molecular weight of 382.37 g/mol. Its IUPAC name is (1R,6R,13R)-6-(3-hydroxyprop-1-en-2-yl)-7,11,17,19,23-pentaoxahexacyclo[11.10.0.02,10.04,8.014,22.016,20]tricosa-2(10),3,8,14,16(20),21-hexaen-13-ol.

Molecular Properties

Compound Name(1R,6R,13R)-6-(3-hydroxyprop-1-en-2-yl)-7,11,17,19,23-pentaoxahexacyclo[11.10.0.02,10.04,8.014,22.016,20]tricosa-2(10),3,8,14,16(20),21-hexaen-13-ol
PubChem CID26087917
Molecular FormulaC21H18O7
Molecular Weight382.37 g/mol
Exact Mass382.11
IUPAC Name(1R,6R,13R)-6-(3-hydroxyprop-1-en-2-yl)-7,11,17,19,23-pentaoxahexacyclo[11.10.0.02,10.04,8.014,22.016,20]tricosa-2(10),3,8,14,16(20),21-hexaen-13-ol
SMILESC=C(CO)[C@H]1Cc2cc3c(cc2O1)OC[C@]1(O)c2cc4c(cc2O[C@H]31)OCO4
InChIInChI=1S/C21H18O7/c1-10(7-22)14-3-11-2-12-16(5-15(11)27-14)24-8-21(23)13-4-18-19(26-9-25-18)6-17(13)28-20(12)21/h2,4-6,14,20,22-23H,1,3,7-9H2/t14-,20-,21+/m1/s1
InChIKeyDJHQWCYVXKGRAS-IFZYUDKTSA-N
XLogP1.98
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,6R,13R)-6-(3-hydroxyprop-1-en-2-yl)-7,11,17,19,23-pentaoxahexacyclo[11.10.0.02,10.04,8.014,22.016,20]tricosa-2(10),3,8,14,16(20),21-hexaen-13-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,6R,13R)-6-(3-hydroxyprop-1-en-2-yl)-7,11,17,19,23-pentaoxahexacyclo[11.10.0.02,10.04,8.014,22.016,20]tricosa-2(10),3,8,14,16(20),21-hexaen-13-ol?
The IUPAC name of (1R,6R,13R)-6-(3-hydroxyprop-1-en-2-yl)-7,11,17,19,23-pentaoxahexacyclo[11.10.0.02,10.04,8.014,22.016,20]tricosa-2(10),3,8,14,16(20),21-hexaen-13-ol (CID 26087917) is (1R,6R,13R)-6-(3-hydroxyprop-1-en-2-yl)-7,11,17,19,23-pentaoxahexacyclo[11.10.0.02,10.04,8.014,22.016,20]tricosa-2(10),3,8,14,16(20),21-hexaen-13-ol.
What is the SMILES notation for (1R,6R,13R)-6-(3-hydroxyprop-1-en-2-yl)-7,11,17,19,23-pentaoxahexacyclo[11.10.0.02,10.04,8.014,22.016,20]tricosa-2(10),3,8,14,16(20),21-hexaen-13-ol?
The canonical SMILES for (1R,6R,13R)-6-(3-hydroxyprop-1-en-2-yl)-7,11,17,19,23-pentaoxahexacyclo[11.10.0.02,10.04,8.014,22.016,20]tricosa-2(10),3,8,14,16(20),21-hexaen-13-ol is C=C(CO)[C@H]1Cc2cc3c(cc2O1)OC[C@]1(O)c2cc4c(cc2O[C@H]31)OCO4.
What is the InChIKey of (1R,6R,13R)-6-(3-hydroxyprop-1-en-2-yl)-7,11,17,19,23-pentaoxahexacyclo[11.10.0.02,10.04,8.014,22.016,20]tricosa-2(10),3,8,14,16(20),21-hexaen-13-ol?
The InChIKey is DJHQWCYVXKGRAS-IFZYUDKTSA-N. The full InChI is InChI=1S/C21H18O7/c1-10(7-22)14-3-11-2-12-16(5-15(11)27-14)24-8-21(23)13-4-18-19(26-9-25-18)6-17(13)28-20(12)21/h2,4-6,14,20,22-23H,1,3,7-9H2/t14-,20-,21+/m1/s1.
What are the key properties of (1R,6R,13R)-6-(3-hydroxyprop-1-en-2-yl)-7,11,17,19,23-pentaoxahexacyclo[11.10.0.02,10.04,8.014,22.016,20]tricosa-2(10),3,8,14,16(20),21-hexaen-13-ol?
(1R,6R,13R)-6-(3-hydroxyprop-1-en-2-yl)-7,11,17,19,23-pentaoxahexacyclo[11.10.0.02,10.04,8.014,22.016,20]tricosa-2(10),3,8,14,16(20),21-hexaen-13-ol has a molecular weight of 382.37 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,13R)-6-(3-hydroxyprop-1-en-2-yl)-7,11,17,19,23-pentaoxahexacyclo[11.10.0.02,10.04,8.014,22.016,20]tricosa-2(10),3,8,14,16(20),21-hexaen-13-ol is sourced from PubChem (CID 26087917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).