(2S,6R,7R,11R,12R,14S)-11-hydroxy-2,6-dimethyl-12-propan-2-yl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadec-1(10)-ene-6-carboxylic acid

C20H30O4 — CID 127046357

IUPAC(2S,6R,7R,11R,12R,14S)-11-hydroxy-2,6-dimethyl-12-propan-2-yl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadec-1(10)-ene-6-carboxylic acid
SMILESCC(C)[C@]12O[C@H]1CC1=C(CC[C@H]3[C@](C)(C(=O)O)CCC[C@]13C)[C@H]2O
InChIInChI=1S/C20H30O4/c1-11(2)20-15(24-20)10-13-12(16(20)21)6-7-14-18(13,3)8-5-9-19(14,4)17(22)23/h11,14-16,21H,5-10H2,1-4H3,(H,22,23)/t14-,15+,16-,18-,19-,20+/m1/s1
InChIKeyPGHRSWJTZYEQGT-UXESJPJBSA-N
MW334.46 g/mol
LogP3.53
Rot. Bonds2

About (2S,6R,7R,11R,12R,14S)-11-hydroxy-2,6-dimethyl-12-propan-2-yl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadec-1(10)-ene-6-carboxylic acid

(2S,6R,7R,11R,12R,14S)-11-hydroxy-2,6-dimethyl-12-propan-2-yl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadec-1(10)-ene-6-carboxylic acid (PubChem CID 127046357) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (2S,6R,7R,11R,12R,14S)-11-hydroxy-2,6-dimethyl-12-propan-2-yl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadec-1(10)-ene-6-carboxylic acid.

Molecular Properties

Compound Name(2S,6R,7R,11R,12R,14S)-11-hydroxy-2,6-dimethyl-12-propan-2-yl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadec-1(10)-ene-6-carboxylic acid
PubChem CID127046357
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(2S,6R,7R,11R,12R,14S)-11-hydroxy-2,6-dimethyl-12-propan-2-yl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadec-1(10)-ene-6-carboxylic acid
SMILESCC(C)[C@]12O[C@H]1CC1=C(CC[C@H]3[C@](C)(C(=O)O)CCC[C@]13C)[C@H]2O
InChIInChI=1S/C20H30O4/c1-11(2)20-15(24-20)10-13-12(16(20)21)6-7-14-18(13,3)8-5-9-19(14,4)17(22)23/h11,14-16,21H,5-10H2,1-4H3,(H,22,23)/t14-,15+,16-,18-,19-,20+/m1/s1
InChIKeyPGHRSWJTZYEQGT-UXESJPJBSA-N
XLogP3.53
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,6R,7R,11R,12R,14S)-11-hydroxy-2,6-dimethyl-12-propan-2-yl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadec-1(10)-ene-6-carboxylic acid?
The IUPAC name of (2S,6R,7R,11R,12R,14S)-11-hydroxy-2,6-dimethyl-12-propan-2-yl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadec-1(10)-ene-6-carboxylic acid (CID 127046357) is (2S,6R,7R,11R,12R,14S)-11-hydroxy-2,6-dimethyl-12-propan-2-yl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadec-1(10)-ene-6-carboxylic acid.
What is the SMILES notation for (2S,6R,7R,11R,12R,14S)-11-hydroxy-2,6-dimethyl-12-propan-2-yl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadec-1(10)-ene-6-carboxylic acid?
The canonical SMILES for (2S,6R,7R,11R,12R,14S)-11-hydroxy-2,6-dimethyl-12-propan-2-yl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadec-1(10)-ene-6-carboxylic acid is CC(C)[C@]12O[C@H]1CC1=C(CC[C@H]3[C@](C)(C(=O)O)CCC[C@]13C)[C@H]2O.
What is the InChIKey of (2S,6R,7R,11R,12R,14S)-11-hydroxy-2,6-dimethyl-12-propan-2-yl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadec-1(10)-ene-6-carboxylic acid?
The InChIKey is PGHRSWJTZYEQGT-UXESJPJBSA-N. The full InChI is InChI=1S/C20H30O4/c1-11(2)20-15(24-20)10-13-12(16(20)21)6-7-14-18(13,3)8-5-9-19(14,4)17(22)23/h11,14-16,21H,5-10H2,1-4H3,(H,22,23)/t14-,15+,16-,18-,19-,20+/m1/s1.
What are the key properties of (2S,6R,7R,11R,12R,14S)-11-hydroxy-2,6-dimethyl-12-propan-2-yl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadec-1(10)-ene-6-carboxylic acid?
(2S,6R,7R,11R,12R,14S)-11-hydroxy-2,6-dimethyl-12-propan-2-yl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadec-1(10)-ene-6-carboxylic acid has a molecular weight of 334.46 g/mol, XLogP of 3.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,7R,11R,12R,14S)-11-hydroxy-2,6-dimethyl-12-propan-2-yl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadec-1(10)-ene-6-carboxylic acid is sourced from PubChem (CID 127046357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).