(1R,2R,4aR,5R,7S,8aR)-7-acetyloxy-5-methoxycarbonyl-1,4a-dimethyl-8-oxo-1-[2-(oxolan-3-yl)ethyl]-3,4,5,6,7,8a-hexahydro-2H-naphthalene-2-carboxylic acid

C23H34O8 — CID 16748354

IUPAC(1R,2R,4aR,5R,7S,8aR)-7-acetyloxy-5-methoxycarbonyl-1,4a-dimethyl-8-oxo-1-[2-(oxolan-3-yl)ethyl]-3,4,5,6,7,8a-hexahydro-2H-naphthalene-2-carboxylic acid
SMILESCOC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2[C@@](C)(CCC3CCOC3)[C@H](C(=O)O)CC[C@]21C
InChIInChI=1S/C23H34O8/c1-13(24)31-17-11-16(21(28)29-4)23(3)9-6-15(20(26)27)22(2,19(23)18(17)25)8-5-14-7-10-30-12-14/h14-17,19H,5-12H2,1-4H3,(H,26,27)/t14?,15-,16-,17-,19+,22-,23-/m0/s1
InChIKeyQHYAZYXYBWLSKF-QRHXQMMASA-N
MW438.52 g/mol
LogP2.62
Rot. Bonds6

About (1R,2R,4aR,5R,7S,8aR)-7-acetyloxy-5-methoxycarbonyl-1,4a-dimethyl-8-oxo-1-[2-(oxolan-3-yl)ethyl]-3,4,5,6,7,8a-hexahydro-2H-naphthalene-2-carboxylic acid

(1R,2R,4aR,5R,7S,8aR)-7-acetyloxy-5-methoxycarbonyl-1,4a-dimethyl-8-oxo-1-[2-(oxolan-3-yl)ethyl]-3,4,5,6,7,8a-hexahydro-2H-naphthalene-2-carboxylic acid (PubChem CID 16748354) has the molecular formula C23H34O8 and a molecular weight of 438.52 g/mol. Its IUPAC name is (1R,2R,4aR,5R,7S,8aR)-7-acetyloxy-5-methoxycarbonyl-1,4a-dimethyl-8-oxo-1-[2-(oxolan-3-yl)ethyl]-3,4,5,6,7,8a-hexahydro-2H-naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4aR,5R,7S,8aR)-7-acetyloxy-5-methoxycarbonyl-1,4a-dimethyl-8-oxo-1-[2-(oxolan-3-yl)ethyl]-3,4,5,6,7,8a-hexahydro-2H-naphthalene-2-carboxylic acid
PubChem CID16748354
Molecular FormulaC23H34O8
Molecular Weight438.52 g/mol
Exact Mass438.23
IUPAC Name(1R,2R,4aR,5R,7S,8aR)-7-acetyloxy-5-methoxycarbonyl-1,4a-dimethyl-8-oxo-1-[2-(oxolan-3-yl)ethyl]-3,4,5,6,7,8a-hexahydro-2H-naphthalene-2-carboxylic acid
SMILESCOC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2[C@@](C)(CCC3CCOC3)[C@H](C(=O)O)CC[C@]21C
InChIInChI=1S/C23H34O8/c1-13(24)31-17-11-16(21(28)29-4)23(3)9-6-15(20(26)27)22(2,19(23)18(17)25)8-5-14-7-10-30-12-14/h14-17,19H,5-12H2,1-4H3,(H,26,27)/t14?,15-,16-,17-,19+,22-,23-/m0/s1
InChIKeyQHYAZYXYBWLSKF-QRHXQMMASA-N
XLogP2.62
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,2R,4aR,5R,7S,8aR)-7-acetyloxy-5-methoxycarbonyl-1,4a-dimethyl-8-oxo-1-[2-(oxolan-3-yl)ethyl]-3,4,5,6,7,8a-hexahydro-2H-naphthalene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4aR,5R,7S,8aR)-7-acetyloxy-5-methoxycarbonyl-1,4a-dimethyl-8-oxo-1-[2-(oxolan-3-yl)ethyl]-3,4,5,6,7,8a-hexahydro-2H-naphthalene-2-carboxylic acid?
The IUPAC name of (1R,2R,4aR,5R,7S,8aR)-7-acetyloxy-5-methoxycarbonyl-1,4a-dimethyl-8-oxo-1-[2-(oxolan-3-yl)ethyl]-3,4,5,6,7,8a-hexahydro-2H-naphthalene-2-carboxylic acid (CID 16748354) is (1R,2R,4aR,5R,7S,8aR)-7-acetyloxy-5-methoxycarbonyl-1,4a-dimethyl-8-oxo-1-[2-(oxolan-3-yl)ethyl]-3,4,5,6,7,8a-hexahydro-2H-naphthalene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,4aR,5R,7S,8aR)-7-acetyloxy-5-methoxycarbonyl-1,4a-dimethyl-8-oxo-1-[2-(oxolan-3-yl)ethyl]-3,4,5,6,7,8a-hexahydro-2H-naphthalene-2-carboxylic acid?
The canonical SMILES for (1R,2R,4aR,5R,7S,8aR)-7-acetyloxy-5-methoxycarbonyl-1,4a-dimethyl-8-oxo-1-[2-(oxolan-3-yl)ethyl]-3,4,5,6,7,8a-hexahydro-2H-naphthalene-2-carboxylic acid is COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2[C@@](C)(CCC3CCOC3)[C@H](C(=O)O)CC[C@]21C.
What is the InChIKey of (1R,2R,4aR,5R,7S,8aR)-7-acetyloxy-5-methoxycarbonyl-1,4a-dimethyl-8-oxo-1-[2-(oxolan-3-yl)ethyl]-3,4,5,6,7,8a-hexahydro-2H-naphthalene-2-carboxylic acid?
The InChIKey is QHYAZYXYBWLSKF-QRHXQMMASA-N. The full InChI is InChI=1S/C23H34O8/c1-13(24)31-17-11-16(21(28)29-4)23(3)9-6-15(20(26)27)22(2,19(23)18(17)25)8-5-14-7-10-30-12-14/h14-17,19H,5-12H2,1-4H3,(H,26,27)/t14?,15-,16-,17-,19+,22-,23-/m0/s1.
What are the key properties of (1R,2R,4aR,5R,7S,8aR)-7-acetyloxy-5-methoxycarbonyl-1,4a-dimethyl-8-oxo-1-[2-(oxolan-3-yl)ethyl]-3,4,5,6,7,8a-hexahydro-2H-naphthalene-2-carboxylic acid?
(1R,2R,4aR,5R,7S,8aR)-7-acetyloxy-5-methoxycarbonyl-1,4a-dimethyl-8-oxo-1-[2-(oxolan-3-yl)ethyl]-3,4,5,6,7,8a-hexahydro-2H-naphthalene-2-carboxylic acid has a molecular weight of 438.52 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4aR,5R,7S,8aR)-7-acetyloxy-5-methoxycarbonyl-1,4a-dimethyl-8-oxo-1-[2-(oxolan-3-yl)ethyl]-3,4,5,6,7,8a-hexahydro-2H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 16748354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).