(1R,12S)-6,6-dimethyl-16-phenylmethoxy-5,7,14-trioxapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,15(20),16,18-hexaen-12-ol

C26H24O5 — CID 57395017

IUPAC(1R,12S)-6,6-dimethyl-16-phenylmethoxy-5,7,14-trioxapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,15(20),16,18-hexaen-12-ol
SMILESCC1(C)Oc2cc3c(cc2O1)[C@@H]1c2cccc(OCc4ccccc4)c2OC[C@]1(O)C3
InChIInChI=1S/C26H24O5/c1-25(2)30-21-11-17-13-26(27)15-29-24-18(23(26)19(17)12-22(21)31-25)9-6-10-20(24)28-14-16-7-4-3-5-8-16/h3-12,23,27H,13-15H2,1-2H3/t23-,26+/m0/s1
InChIKeyJVHGVVAQMJQGKG-JYFHCDHNSA-N
MW416.47 g/mol
LogP4.58
Rot. Bonds3

About (1R,12S)-6,6-dimethyl-16-phenylmethoxy-5,7,14-trioxapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,15(20),16,18-hexaen-12-ol

(1R,12S)-6,6-dimethyl-16-phenylmethoxy-5,7,14-trioxapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,15(20),16,18-hexaen-12-ol (PubChem CID 57395017) has the molecular formula C26H24O5 and a molecular weight of 416.47 g/mol. Its IUPAC name is (1R,12S)-6,6-dimethyl-16-phenylmethoxy-5,7,14-trioxapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,15(20),16,18-hexaen-12-ol.

Molecular Properties

Compound Name(1R,12S)-6,6-dimethyl-16-phenylmethoxy-5,7,14-trioxapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,15(20),16,18-hexaen-12-ol
PubChem CID57395017
Molecular FormulaC26H24O5
Molecular Weight416.47 g/mol
Exact Mass416.16
IUPAC Name(1R,12S)-6,6-dimethyl-16-phenylmethoxy-5,7,14-trioxapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,15(20),16,18-hexaen-12-ol
SMILESCC1(C)Oc2cc3c(cc2O1)[C@@H]1c2cccc(OCc4ccccc4)c2OC[C@]1(O)C3
InChIInChI=1S/C26H24O5/c1-25(2)30-21-11-17-13-26(27)15-29-24-18(23(26)19(17)12-22(21)31-25)9-6-10-20(24)28-14-16-7-4-3-5-8-16/h3-12,23,27H,13-15H2,1-2H3/t23-,26+/m0/s1
InChIKeyJVHGVVAQMJQGKG-JYFHCDHNSA-N
XLogP4.58
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,12S)-6,6-dimethyl-16-phenylmethoxy-5,7,14-trioxapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,15(20),16,18-hexaen-12-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,12S)-6,6-dimethyl-16-phenylmethoxy-5,7,14-trioxapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,15(20),16,18-hexaen-12-ol?
The IUPAC name of (1R,12S)-6,6-dimethyl-16-phenylmethoxy-5,7,14-trioxapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,15(20),16,18-hexaen-12-ol (CID 57395017) is (1R,12S)-6,6-dimethyl-16-phenylmethoxy-5,7,14-trioxapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,15(20),16,18-hexaen-12-ol.
What is the SMILES notation for (1R,12S)-6,6-dimethyl-16-phenylmethoxy-5,7,14-trioxapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,15(20),16,18-hexaen-12-ol?
The canonical SMILES for (1R,12S)-6,6-dimethyl-16-phenylmethoxy-5,7,14-trioxapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,15(20),16,18-hexaen-12-ol is CC1(C)Oc2cc3c(cc2O1)[C@@H]1c2cccc(OCc4ccccc4)c2OC[C@]1(O)C3.
What is the InChIKey of (1R,12S)-6,6-dimethyl-16-phenylmethoxy-5,7,14-trioxapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,15(20),16,18-hexaen-12-ol?
The InChIKey is JVHGVVAQMJQGKG-JYFHCDHNSA-N. The full InChI is InChI=1S/C26H24O5/c1-25(2)30-21-11-17-13-26(27)15-29-24-18(23(26)19(17)12-22(21)31-25)9-6-10-20(24)28-14-16-7-4-3-5-8-16/h3-12,23,27H,13-15H2,1-2H3/t23-,26+/m0/s1.
What are the key properties of (1R,12S)-6,6-dimethyl-16-phenylmethoxy-5,7,14-trioxapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,15(20),16,18-hexaen-12-ol?
(1R,12S)-6,6-dimethyl-16-phenylmethoxy-5,7,14-trioxapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,15(20),16,18-hexaen-12-ol has a molecular weight of 416.47 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12S)-6,6-dimethyl-16-phenylmethoxy-5,7,14-trioxapentacyclo[10.8.0.02,10.04,8.015,20]icosa-2,4(8),9,15(20),16,18-hexaen-12-ol is sourced from PubChem (CID 57395017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).