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

C20H32O5 — CID 127046358

IUPAC(1R,2S,6R,7R,10S,11R,12R,14S)-10,11-dihydroxy-2,6-dimethyl-12-propan-2-yl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-6-carboxylic acid
SMILESCC(C)[C@]12O[C@H]1C[C@@H]1[C@@]3(C)CCC[C@@](C)(C(=O)O)[C@@H]3CC[C@@]1(O)[C@H]2O
InChIInChI=1S/C20H32O5/c1-11(2)20-14(25-20)10-13-17(3)7-5-8-18(4,16(22)23)12(17)6-9-19(13,24)15(20)21/h11-15,21,24H,5-10H2,1-4H3,(H,22,23)/t12-,13-,14+,15-,17+,18-,19+,20+/m1/s1
InChIKeyVUKHORQAZYZECW-AEOKPUCASA-N
MW352.47 g/mol
LogP2.58
Rot. Bonds2

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

(1R,2S,6R,7R,10S,11R,12R,14S)-10,11-dihydroxy-2,6-dimethyl-12-propan-2-yl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-6-carboxylic acid (PubChem CID 127046358) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is (1R,2S,6R,7R,10S,11R,12R,14S)-10,11-dihydroxy-2,6-dimethyl-12-propan-2-yl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-6-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,6R,7R,10S,11R,12R,14S)-10,11-dihydroxy-2,6-dimethyl-12-propan-2-yl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-6-carboxylic acid
PubChem CID127046358
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name(1R,2S,6R,7R,10S,11R,12R,14S)-10,11-dihydroxy-2,6-dimethyl-12-propan-2-yl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-6-carboxylic acid
SMILESCC(C)[C@]12O[C@H]1C[C@@H]1[C@@]3(C)CCC[C@@](C)(C(=O)O)[C@@H]3CC[C@@]1(O)[C@H]2O
InChIInChI=1S/C20H32O5/c1-11(2)20-14(25-20)10-13-17(3)7-5-8-18(4,16(22)23)12(17)6-9-19(13,24)15(20)21/h11-15,21,24H,5-10H2,1-4H3,(H,22,23)/t12-,13-,14+,15-,17+,18-,19+,20+/m1/s1
InChIKeyVUKHORQAZYZECW-AEOKPUCASA-N
XLogP2.58
TPSA90.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,6R,7R,10S,11R,12R,14S)-10,11-dihydroxy-2,6-dimethyl-12-propan-2-yl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7R,10S,11R,12R,14S)-10,11-dihydroxy-2,6-dimethyl-12-propan-2-yl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-6-carboxylic acid?
The IUPAC name of (1R,2S,6R,7R,10S,11R,12R,14S)-10,11-dihydroxy-2,6-dimethyl-12-propan-2-yl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-6-carboxylic acid (CID 127046358) is (1R,2S,6R,7R,10S,11R,12R,14S)-10,11-dihydroxy-2,6-dimethyl-12-propan-2-yl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-6-carboxylic acid.
What is the SMILES notation for (1R,2S,6R,7R,10S,11R,12R,14S)-10,11-dihydroxy-2,6-dimethyl-12-propan-2-yl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-6-carboxylic acid?
The canonical SMILES for (1R,2S,6R,7R,10S,11R,12R,14S)-10,11-dihydroxy-2,6-dimethyl-12-propan-2-yl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-6-carboxylic acid is CC(C)[C@]12O[C@H]1C[C@@H]1[C@@]3(C)CCC[C@@](C)(C(=O)O)[C@@H]3CC[C@@]1(O)[C@H]2O.
What is the InChIKey of (1R,2S,6R,7R,10S,11R,12R,14S)-10,11-dihydroxy-2,6-dimethyl-12-propan-2-yl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-6-carboxylic acid?
The InChIKey is VUKHORQAZYZECW-AEOKPUCASA-N. The full InChI is InChI=1S/C20H32O5/c1-11(2)20-14(25-20)10-13-17(3)7-5-8-18(4,16(22)23)12(17)6-9-19(13,24)15(20)21/h11-15,21,24H,5-10H2,1-4H3,(H,22,23)/t12-,13-,14+,15-,17+,18-,19+,20+/m1/s1.
What are the key properties of (1R,2S,6R,7R,10S,11R,12R,14S)-10,11-dihydroxy-2,6-dimethyl-12-propan-2-yl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-6-carboxylic acid?
(1R,2S,6R,7R,10S,11R,12R,14S)-10,11-dihydroxy-2,6-dimethyl-12-propan-2-yl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-6-carboxylic acid has a molecular weight of 352.47 g/mol, XLogP of 2.58, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7R,10S,11R,12R,14S)-10,11-dihydroxy-2,6-dimethyl-12-propan-2-yl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-6-carboxylic acid is sourced from PubChem (CID 127046358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).