(1S,14S)-18-(hydroxymethyl)-17-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-13-one

C23H22O6 — CID 70935875

IUPAC(1S,14S)-18-(hydroxymethyl)-17-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-13-one
SMILESCOc1cc2c(cc1CO)OC[C@H]1Oc3c(ccc4c3C=CC(C)(C)O4)C(=O)[C@@H]21
InChIInChI=1S/C23H22O6/c1-23(2)7-6-13-16(29-23)5-4-14-21(25)20-15-9-17(26-3)12(10-24)8-18(15)27-11-19(20)28-22(13)14/h4-9,19-20,24H,10-11H2,1-3H3/t19-,20+/m1/s1
InChIKeyNLHITCVGKLYQII-UXHICEINSA-N
MW394.42 g/mol
LogP3.49
Rot. Bonds2

About (1S,14S)-18-(hydroxymethyl)-17-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-13-one

(1S,14S)-18-(hydroxymethyl)-17-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-13-one (PubChem CID 70935875) has the molecular formula C23H22O6 and a molecular weight of 394.42 g/mol. Its IUPAC name is (1S,14S)-18-(hydroxymethyl)-17-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-13-one.

Molecular Properties

Compound Name(1S,14S)-18-(hydroxymethyl)-17-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-13-one
PubChem CID70935875
Molecular FormulaC23H22O6
Molecular Weight394.42 g/mol
Exact Mass394.14
IUPAC Name(1S,14S)-18-(hydroxymethyl)-17-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-13-one
SMILESCOc1cc2c(cc1CO)OC[C@H]1Oc3c(ccc4c3C=CC(C)(C)O4)C(=O)[C@@H]21
InChIInChI=1S/C23H22O6/c1-23(2)7-6-13-16(29-23)5-4-14-21(25)20-15-9-17(26-3)12(10-24)8-18(15)27-11-19(20)28-22(13)14/h4-9,19-20,24H,10-11H2,1-3H3/t19-,20+/m1/s1
InChIKeyNLHITCVGKLYQII-UXHICEINSA-N
XLogP3.49
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,14S)-18-(hydroxymethyl)-17-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,14S)-18-(hydroxymethyl)-17-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-13-one?
The IUPAC name of (1S,14S)-18-(hydroxymethyl)-17-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-13-one (CID 70935875) is (1S,14S)-18-(hydroxymethyl)-17-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-13-one.
What is the SMILES notation for (1S,14S)-18-(hydroxymethyl)-17-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-13-one?
The canonical SMILES for (1S,14S)-18-(hydroxymethyl)-17-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-13-one is COc1cc2c(cc1CO)OC[C@H]1Oc3c(ccc4c3C=CC(C)(C)O4)C(=O)[C@@H]21.
What is the InChIKey of (1S,14S)-18-(hydroxymethyl)-17-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-13-one?
The InChIKey is NLHITCVGKLYQII-UXHICEINSA-N. The full InChI is InChI=1S/C23H22O6/c1-23(2)7-6-13-16(29-23)5-4-14-21(25)20-15-9-17(26-3)12(10-24)8-18(15)27-11-19(20)28-22(13)14/h4-9,19-20,24H,10-11H2,1-3H3/t19-,20+/m1/s1.
What are the key properties of (1S,14S)-18-(hydroxymethyl)-17-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-13-one?
(1S,14S)-18-(hydroxymethyl)-17-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-13-one has a molecular weight of 394.42 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,14S)-18-(hydroxymethyl)-17-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-13-one is sourced from PubChem (CID 70935875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).