methyl (3S,3'aR,4aS,7S,8S,8aS)-3-hydroxy-3'a,4,4,4',7,7',8a-heptamethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-5'-carboxylate

C26H38O5 — CID 154700470

IUPACmethyl (3S,3'aR,4aS,7S,8S,8aS)-3-hydroxy-3'a,4,4,4',7,7',8a-heptamethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-5'-carboxylate
SMILESCOC(=O)C1=C(C)[C@@]2(C)C[C@]3(OC2=C(C)C1=O)[C@@H](C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@@]13C
InChIInChI=1S/C26H38O5/c1-14-9-10-17-23(4,5)18(27)11-12-25(17,7)26(14)13-24(6)16(3)19(22(29)30-8)20(28)15(2)21(24)31-26/h14,17-18,27H,9-13H2,1-8H3/t14-,17-,18-,24+,25-,26-/m0/s1
InChIKeyHZEVYBOSABKEMZ-CQUVUHMISA-N
MW430.59 g/mol
LogP4.73
Rot. Bonds1

About methyl (3S,3'aR,4aS,7S,8S,8aS)-3-hydroxy-3'a,4,4,4',7,7',8a-heptamethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-5'-carboxylate

methyl (3S,3'aR,4aS,7S,8S,8aS)-3-hydroxy-3'a,4,4,4',7,7',8a-heptamethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-5'-carboxylate (PubChem CID 154700470) has the molecular formula C26H38O5 and a molecular weight of 430.59 g/mol. Its IUPAC name is methyl (3S,3'aR,4aS,7S,8S,8aS)-3-hydroxy-3'a,4,4,4',7,7',8a-heptamethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-5'-carboxylate.

Molecular Properties

Compound Namemethyl (3S,3'aR,4aS,7S,8S,8aS)-3-hydroxy-3'a,4,4,4',7,7',8a-heptamethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-5'-carboxylate
PubChem CID154700470
Molecular FormulaC26H38O5
Molecular Weight430.59 g/mol
Exact Mass430.27
IUPAC Namemethyl (3S,3'aR,4aS,7S,8S,8aS)-3-hydroxy-3'a,4,4,4',7,7',8a-heptamethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-5'-carboxylate
SMILESCOC(=O)C1=C(C)[C@@]2(C)C[C@]3(OC2=C(C)C1=O)[C@@H](C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@@]13C
InChIInChI=1S/C26H38O5/c1-14-9-10-17-23(4,5)18(27)11-12-25(17,7)26(14)13-24(6)16(3)19(22(29)30-8)20(28)15(2)21(24)31-26/h14,17-18,27H,9-13H2,1-8H3/t14-,17-,18-,24+,25-,26-/m0/s1
InChIKeyHZEVYBOSABKEMZ-CQUVUHMISA-N
XLogP4.73
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze methyl (3S,3'aR,4aS,7S,8S,8aS)-3-hydroxy-3'a,4,4,4',7,7',8a-heptamethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-5'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,3'aR,4aS,7S,8S,8aS)-3-hydroxy-3'a,4,4,4',7,7',8a-heptamethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-5'-carboxylate?
The IUPAC name of methyl (3S,3'aR,4aS,7S,8S,8aS)-3-hydroxy-3'a,4,4,4',7,7',8a-heptamethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-5'-carboxylate (CID 154700470) is methyl (3S,3'aR,4aS,7S,8S,8aS)-3-hydroxy-3'a,4,4,4',7,7',8a-heptamethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-5'-carboxylate.
What is the SMILES notation for methyl (3S,3'aR,4aS,7S,8S,8aS)-3-hydroxy-3'a,4,4,4',7,7',8a-heptamethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-5'-carboxylate?
The canonical SMILES for methyl (3S,3'aR,4aS,7S,8S,8aS)-3-hydroxy-3'a,4,4,4',7,7',8a-heptamethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-5'-carboxylate is COC(=O)C1=C(C)[C@@]2(C)C[C@]3(OC2=C(C)C1=O)[C@@H](C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@@]13C.
What is the InChIKey of methyl (3S,3'aR,4aS,7S,8S,8aS)-3-hydroxy-3'a,4,4,4',7,7',8a-heptamethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-5'-carboxylate?
The InChIKey is HZEVYBOSABKEMZ-CQUVUHMISA-N. The full InChI is InChI=1S/C26H38O5/c1-14-9-10-17-23(4,5)18(27)11-12-25(17,7)26(14)13-24(6)16(3)19(22(29)30-8)20(28)15(2)21(24)31-26/h14,17-18,27H,9-13H2,1-8H3/t14-,17-,18-,24+,25-,26-/m0/s1.
What are the key properties of methyl (3S,3'aR,4aS,7S,8S,8aS)-3-hydroxy-3'a,4,4,4',7,7',8a-heptamethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-5'-carboxylate?
methyl (3S,3'aR,4aS,7S,8S,8aS)-3-hydroxy-3'a,4,4,4',7,7',8a-heptamethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-5'-carboxylate has a molecular weight of 430.59 g/mol, XLogP of 4.73, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,3'aR,4aS,7S,8S,8aS)-3-hydroxy-3'a,4,4,4',7,7',8a-heptamethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-5'-carboxylate is sourced from PubChem (CID 154700470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).