methyl (1R,4bS,5S,8R,10S,10aS,12aS)-8,10-diacetyloxy-4a,5-dihydroxy-4b,7,7,10a,12a-pentamethyl-3-oxo-4,5,6,6a,8,9,10,10b,11,12-decahydro-1H-naphtho[2,1-f]isochromene-1-carboxylate

C28H42O10 — CID 70908105

About methyl (1R,4bS,5S,8R,10S,10aS,12aS)-8,10-diacetyloxy-4a,5-dihydroxy-4b,7,7,10a,12a-pentamethyl-3-oxo-4,5,6,6a,8,9,10,10b,11,12-decahydro-1H-naphtho[2,1-f]isochromene-1-carboxylate

methyl (1R,4bS,5S,8R,10S,10aS,12aS)-8,10-diacetyloxy-4a,5-dihydroxy-4b,7,7,10a,12a-pentamethyl-3-oxo-4,5,6,6a,8,9,10,10b,11,12-decahydro-1H-naphtho[2,1-f]isochromene-1-carboxylate (PubChem CID 70908105) has the molecular formula C28H42O10 and a molecular weight of 538.63 g/mol. Its IUPAC name is methyl (1R,4bS,5S,8R,10S,10aS,12aS)-8,10-diacetyloxy-4a,5-dihydroxy-4b,7,7,10a,12a-pentamethyl-3-oxo-4,5,6,6a,8,9,10,10b,11,12-decahydro-1H-naphtho[2,1-f]isochromene-1-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,4bS,5S,8R,10S,10aS,12aS)-8,10-diacetyloxy-4a,5-dihydroxy-4b,7,7,10a,12a-pentamethyl-3-oxo-4,5,6,6a,8,9,10,10b,11,12-decahydro-1H-naphtho[2,1-f]isochromene-1-carboxylate
• PubChem CID: 70908105
• Molecular Formula: C28H42O10
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.28
• IUPAC Name: methyl (1R,4bS,5S,8R,10S,10aS,12aS)-8,10-diacetyloxy-4a,5-dihydroxy-4b,7,7,10a,12a-pentamethyl-3-oxo-4,5,6,6a,8,9,10,10b,11,12-decahydro-1H-naphtho[2,1-f]isochromene-1-carboxylate
• SMILES: COC(=O)[C@@H]1OC(=O)CC2(O)[C@@]1(C)CCC1[C@]3(C)C(C[C@H](O)[C@]12C)C(C)(C)[C@H](OC(C)=O)C[C@@H]3OC(C)=O
• InChI: InChI=1S/C28H42O10/c1-14(29)36-19-12-20(37-15(2)30)26(6)16-9-10-25(5)22(23(33)35-8)38-21(32)13-28(25,34)27(16,7)18(31)11-17(26)24(19,3)4/h16-20,22,31,34H,9-13H2,1-8H3/t16?,17?,18-,19+,20-,22-,25-,26+,27-,28?/m0/s1
• InChIKey: GHYBBCLWKHQXKR-SAWWEFQUSA-N
• XLogP: 2.31
• TPSA: 145.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4bS,5S,8R,10S,10aS,12aS)-8,10-diacetyloxy-4a,5-dihydroxy-4b,7,7,10a,12a-pentamethyl-3-oxo-4,5,6,6a,8,9,10,10b,11,12-decahydro-1H-naphtho[2,1-f]isochromene-1-carboxylate?

The IUPAC name of methyl (1R,4bS,5S,8R,10S,10aS,12aS)-8,10-diacetyloxy-4a,5-dihydroxy-4b,7,7,10a,12a-pentamethyl-3-oxo-4,5,6,6a,8,9,10,10b,11,12-decahydro-1H-naphtho[2,1-f]isochromene-1-carboxylate (CID 70908105) is methyl (1R,4bS,5S,8R,10S,10aS,12aS)-8,10-diacetyloxy-4a,5-dihydroxy-4b,7,7,10a,12a-pentamethyl-3-oxo-4,5,6,6a,8,9,10,10b,11,12-decahydro-1H-naphtho[2,1-f]isochromene-1-carboxylate.

What is the SMILES notation for methyl (1R,4bS,5S,8R,10S,10aS,12aS)-8,10-diacetyloxy-4a,5-dihydroxy-4b,7,7,10a,12a-pentamethyl-3-oxo-4,5,6,6a,8,9,10,10b,11,12-decahydro-1H-naphtho[2,1-f]isochromene-1-carboxylate?

The canonical SMILES for methyl (1R,4bS,5S,8R,10S,10aS,12aS)-8,10-diacetyloxy-4a,5-dihydroxy-4b,7,7,10a,12a-pentamethyl-3-oxo-4,5,6,6a,8,9,10,10b,11,12-decahydro-1H-naphtho[2,1-f]isochromene-1-carboxylate is COC(=O)[C@@H]1OC(=O)CC2(O)[C@@]1(C)CCC1[C@]3(C)C(C[C@H](O)[C@]12C)C(C)(C)[C@H](OC(C)=O)C[C@@H]3OC(C)=O.

What is the InChIKey of methyl (1R,4bS,5S,8R,10S,10aS,12aS)-8,10-diacetyloxy-4a,5-dihydroxy-4b,7,7,10a,12a-pentamethyl-3-oxo-4,5,6,6a,8,9,10,10b,11,12-decahydro-1H-naphtho[2,1-f]isochromene-1-carboxylate?

The InChIKey is GHYBBCLWKHQXKR-SAWWEFQUSA-N. The full InChI is InChI=1S/C28H42O10/c1-14(29)36-19-12-20(37-15(2)30)26(6)16-9-10-25(5)22(23(33)35-8)38-21(32)13-28(25,34)27(16,7)18(31)11-17(26)24(19,3)4/h16-20,22,31,34H,9-13H2,1-8H3/t16?,17?,18-,19+,20-,22-,25-,26+,27-,28?/m0/s1.

What are the key properties of methyl (1R,4bS,5S,8R,10S,10aS,12aS)-8,10-diacetyloxy-4a,5-dihydroxy-4b,7,7,10a,12a-pentamethyl-3-oxo-4,5,6,6a,8,9,10,10b,11,12-decahydro-1H-naphtho[2,1-f]isochromene-1-carboxylate?

methyl (1R,4bS,5S,8R,10S,10aS,12aS)-8,10-diacetyloxy-4a,5-dihydroxy-4b,7,7,10a,12a-pentamethyl-3-oxo-4,5,6,6a,8,9,10,10b,11,12-decahydro-1H-naphtho[2,1-f]isochromene-1-carboxylate has a molecular weight of 538.63 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,4bS,5S,8R,10S,10aS,12aS)-8,10-diacetyloxy-4a,5-dihydroxy-4b,7,7,10a,12a-pentamethyl-3-oxo-4,5,6,6a,8,9,10,10b,11,12-decahydro-1H-naphtho[2,1-f]isochromene-1-carboxylate is sourced from PubChem (CID 70908105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).