methyl (9S,12S)-12-hydroxy-12-propan-2-yltricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-9-carboxylate

C24H30O3 — CID 101490132

IUPACmethyl (9S,12S)-12-hydroxy-12-propan-2-yltricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-9-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@](O)(C(C)C)CCc2ccccc2-c2ccccc2C1
InChIInChI=1S/C24H30O3/c1-17(2)24(26)14-12-18-8-4-6-10-21(18)22-11-7-5-9-19(22)16-20(13-15-24)23(25)27-3/h4-11,17,20,26H,12-16H2,1-3H3/t20-,24+/m0/s1
InChIKeyHVOZLKGWZRBQAP-GBXCKJPGSA-N
MW366.50 g/mol
LogP4.80
Rot. Bonds2

About methyl (9S,12S)-12-hydroxy-12-propan-2-yltricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-9-carboxylate

methyl (9S,12S)-12-hydroxy-12-propan-2-yltricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-9-carboxylate (PubChem CID 101490132) has the molecular formula C24H30O3 and a molecular weight of 366.50 g/mol. Its IUPAC name is methyl (9S,12S)-12-hydroxy-12-propan-2-yltricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-9-carboxylate.

Molecular Properties

Compound Namemethyl (9S,12S)-12-hydroxy-12-propan-2-yltricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-9-carboxylate
PubChem CID101490132
Molecular FormulaC24H30O3
Molecular Weight366.50 g/mol
Exact Mass366.22
IUPAC Namemethyl (9S,12S)-12-hydroxy-12-propan-2-yltricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-9-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@](O)(C(C)C)CCc2ccccc2-c2ccccc2C1
InChIInChI=1S/C24H30O3/c1-17(2)24(26)14-12-18-8-4-6-10-21(18)22-11-7-5-9-19(22)16-20(13-15-24)23(25)27-3/h4-11,17,20,26H,12-16H2,1-3H3/t20-,24+/m0/s1
InChIKeyHVOZLKGWZRBQAP-GBXCKJPGSA-N
XLogP4.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (9S,12S)-12-hydroxy-12-propan-2-yltricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (9S,12S)-12-hydroxy-12-propan-2-yltricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-9-carboxylate?
The IUPAC name of methyl (9S,12S)-12-hydroxy-12-propan-2-yltricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-9-carboxylate (CID 101490132) is methyl (9S,12S)-12-hydroxy-12-propan-2-yltricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-9-carboxylate.
What is the SMILES notation for methyl (9S,12S)-12-hydroxy-12-propan-2-yltricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-9-carboxylate?
The canonical SMILES for methyl (9S,12S)-12-hydroxy-12-propan-2-yltricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-9-carboxylate is COC(=O)[C@H]1CC[C@@](O)(C(C)C)CCc2ccccc2-c2ccccc2C1.
What is the InChIKey of methyl (9S,12S)-12-hydroxy-12-propan-2-yltricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-9-carboxylate?
The InChIKey is HVOZLKGWZRBQAP-GBXCKJPGSA-N. The full InChI is InChI=1S/C24H30O3/c1-17(2)24(26)14-12-18-8-4-6-10-21(18)22-11-7-5-9-19(22)16-20(13-15-24)23(25)27-3/h4-11,17,20,26H,12-16H2,1-3H3/t20-,24+/m0/s1.
What are the key properties of methyl (9S,12S)-12-hydroxy-12-propan-2-yltricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-9-carboxylate?
methyl (9S,12S)-12-hydroxy-12-propan-2-yltricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-9-carboxylate has a molecular weight of 366.50 g/mol, XLogP of 4.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9S,12S)-12-hydroxy-12-propan-2-yltricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-9-carboxylate is sourced from PubChem (CID 101490132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).