(4R,4aS,5R,6aR,7S,10aR,11aS,11bS)-10a-hydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-5-[(E)-3-phenylprop-2-enoyl]-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one

C29H36O5 — CID 102360380

IUPAC(4R,4aS,5R,6aR,7S,10aR,11aS,11bS)-10a-hydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-5-[(E)-3-phenylprop-2-enoyl]-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one
SMILESC[C@@H]1C2=CC(=O)O[C@]2(O)C[C@H]2[C@@H]1C[C@@H](C(=O)/C=C/c1ccccc1)[C@@H]1[C@](C)(CO)CCC[C@]12C
InChIInChI=1S/C29H36O5/c1-18-20-14-21(24(31)11-10-19-8-5-4-6-9-19)26-27(2,17-30)12-7-13-28(26,3)23(20)16-29(33)22(18)15-25(32)34-29/h4-6,8-11,15,18,20-21,23,26,30,33H,7,12-14,16-17H2,1-3H3/b11-10+/t18-,20+,21-,23-,26+,27-,28-,29+/m0/s1
InChIKeyPMJXFVXRNZGDDC-OCTNAQPRSA-N
MW464.60 g/mol
LogP4.54
Rot. Bonds4

About (4R,4aS,5R,6aR,7S,10aR,11aS,11bS)-10a-hydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-5-[(E)-3-phenylprop-2-enoyl]-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one

(4R,4aS,5R,6aR,7S,10aR,11aS,11bS)-10a-hydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-5-[(E)-3-phenylprop-2-enoyl]-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one (PubChem CID 102360380) has the molecular formula C29H36O5 and a molecular weight of 464.60 g/mol. Its IUPAC name is (4R,4aS,5R,6aR,7S,10aR,11aS,11bS)-10a-hydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-5-[(E)-3-phenylprop-2-enoyl]-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one.

Molecular Properties

Compound Name(4R,4aS,5R,6aR,7S,10aR,11aS,11bS)-10a-hydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-5-[(E)-3-phenylprop-2-enoyl]-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one
PubChem CID102360380
Molecular FormulaC29H36O5
Molecular Weight464.60 g/mol
Exact Mass464.26
IUPAC Name(4R,4aS,5R,6aR,7S,10aR,11aS,11bS)-10a-hydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-5-[(E)-3-phenylprop-2-enoyl]-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one
SMILESC[C@@H]1C2=CC(=O)O[C@]2(O)C[C@H]2[C@@H]1C[C@@H](C(=O)/C=C/c1ccccc1)[C@@H]1[C@](C)(CO)CCC[C@]12C
InChIInChI=1S/C29H36O5/c1-18-20-14-21(24(31)11-10-19-8-5-4-6-9-19)26-27(2,17-30)12-7-13-28(26,3)23(20)16-29(33)22(18)15-25(32)34-29/h4-6,8-11,15,18,20-21,23,26,30,33H,7,12-14,16-17H2,1-3H3/b11-10+/t18-,20+,21-,23-,26+,27-,28-,29+/m0/s1
InChIKeyPMJXFVXRNZGDDC-OCTNAQPRSA-N
XLogP4.54
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4R,4aS,5R,6aR,7S,10aR,11aS,11bS)-10a-hydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-5-[(E)-3-phenylprop-2-enoyl]-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one 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 (4R,4aS,5R,6aR,7S,10aR,11aS,11bS)-10a-hydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-5-[(E)-3-phenylprop-2-enoyl]-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one?
The IUPAC name of (4R,4aS,5R,6aR,7S,10aR,11aS,11bS)-10a-hydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-5-[(E)-3-phenylprop-2-enoyl]-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one (CID 102360380) is (4R,4aS,5R,6aR,7S,10aR,11aS,11bS)-10a-hydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-5-[(E)-3-phenylprop-2-enoyl]-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one.
What is the SMILES notation for (4R,4aS,5R,6aR,7S,10aR,11aS,11bS)-10a-hydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-5-[(E)-3-phenylprop-2-enoyl]-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one?
The canonical SMILES for (4R,4aS,5R,6aR,7S,10aR,11aS,11bS)-10a-hydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-5-[(E)-3-phenylprop-2-enoyl]-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one is C[C@@H]1C2=CC(=O)O[C@]2(O)C[C@H]2[C@@H]1C[C@@H](C(=O)/C=C/c1ccccc1)[C@@H]1[C@](C)(CO)CCC[C@]12C.
What is the InChIKey of (4R,4aS,5R,6aR,7S,10aR,11aS,11bS)-10a-hydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-5-[(E)-3-phenylprop-2-enoyl]-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one?
The InChIKey is PMJXFVXRNZGDDC-OCTNAQPRSA-N. The full InChI is InChI=1S/C29H36O5/c1-18-20-14-21(24(31)11-10-19-8-5-4-6-9-19)26-27(2,17-30)12-7-13-28(26,3)23(20)16-29(33)22(18)15-25(32)34-29/h4-6,8-11,15,18,20-21,23,26,30,33H,7,12-14,16-17H2,1-3H3/b11-10+/t18-,20+,21-,23-,26+,27-,28-,29+/m0/s1.
What are the key properties of (4R,4aS,5R,6aR,7S,10aR,11aS,11bS)-10a-hydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-5-[(E)-3-phenylprop-2-enoyl]-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one?
(4R,4aS,5R,6aR,7S,10aR,11aS,11bS)-10a-hydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-5-[(E)-3-phenylprop-2-enoyl]-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one has a molecular weight of 464.60 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,5R,6aR,7S,10aR,11aS,11bS)-10a-hydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-5-[(E)-3-phenylprop-2-enoyl]-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one is sourced from PubChem (CID 102360380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).