(3aS,3bS,11aS,11bR)-3a,3b,4,5,6,7,8,9,10,11,11a,11b-dodecahydrophenanthro[9,10-c]furan-1,3-dione

C16H20O3 — CID 98532966

IUPAC(3aS,3bS,11aS,11bR)-3a,3b,4,5,6,7,8,9,10,11,11a,11b-dodecahydrophenanthro[9,10-c]furan-1,3-dione
SMILESO=C1OC(=O)[C@H]2[C@@H]1[C@@H]1CCCCC1=C1CCCC[C@H]12
InChIInChI=1S/C16H20O3/c17-15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16(18)19-15/h11-14H,1-8H2/t11-,12-,13-,14+/m1/s1
InChIKeySLLYQMXCKAECGW-SYQHCUMBSA-N
MW260.33 g/mol
LogP2.99
Rot. Bonds

About (3aS,3bS,11aS,11bR)-3a,3b,4,5,6,7,8,9,10,11,11a,11b-dodecahydrophenanthro[9,10-c]furan-1,3-dione

(3aS,3bS,11aS,11bR)-3a,3b,4,5,6,7,8,9,10,11,11a,11b-dodecahydrophenanthro[9,10-c]furan-1,3-dione (PubChem CID 98532966) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is (3aS,3bS,11aS,11bR)-3a,3b,4,5,6,7,8,9,10,11,11a,11b-dodecahydrophenanthro[9,10-c]furan-1,3-dione.

Molecular Properties

Compound Name(3aS,3bS,11aS,11bR)-3a,3b,4,5,6,7,8,9,10,11,11a,11b-dodecahydrophenanthro[9,10-c]furan-1,3-dione
PubChem CID98532966
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name(3aS,3bS,11aS,11bR)-3a,3b,4,5,6,7,8,9,10,11,11a,11b-dodecahydrophenanthro[9,10-c]furan-1,3-dione
SMILESO=C1OC(=O)[C@H]2[C@@H]1[C@@H]1CCCCC1=C1CCCC[C@H]12
InChIInChI=1S/C16H20O3/c17-15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16(18)19-15/h11-14H,1-8H2/t11-,12-,13-,14+/m1/s1
InChIKeySLLYQMXCKAECGW-SYQHCUMBSA-N
XLogP2.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aS,3bS,11aS,11bR)-3a,3b,4,5,6,7,8,9,10,11,11a,11b-dodecahydrophenanthro[9,10-c]furan-1,3-dione with MolForge

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

Launch Full Analysis

Related Compounds

(1S,2R,3S,4R,8S,9R,17R,18R)-6-oxahexacyclo[16.2.1.02,17.03,15.04,8.09,14]henicosa-14,19-diene-5,7,16-trione
CID 102466908
(3aR,9aS,9bR)-5-methyl-4-propan-2-ylidene-6,7,8,9,9a,9b-hexahydro-3aH-benzo[e][2]benzofuran-1,3-dione
CID 10890632
4-azatetracyclo[13.6.0.02,6.07,14]henicos-14-ene-3,5-dione
CID 628856
(1S,2S,6R,7R)-4-azatetracyclo[12.5.0.02,6.07,13]nonadec-13-ene-3,5-dione
CID 22295820
(1S,2S,3R,7S,8R,16R)-18-methoxy-5-oxa-18-borapentacyclo[14.3.1.02,14.03,7.08,13]icos-13-ene-4,6-dione
CID 124896398
(1S,2R,6R,7S)-10-cyclohexylidene-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98507182
3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;hydrazine
CID 159173546
(1R,2R,6S,7S)-8,9-dihydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 177445418
4-azatetracyclo[11.5.0.02,6.07,12]octadec-12-ene-3,5,16-trione
CID 72785526
(1R,2S,6R,8R)-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone
CID 98051691
(3aR,7aR)-4-methyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
CID 54251539
(3R,3aR,3bR,11aS,11bS)-3-methyl-3-phenyl-3a,3b,4,5,6,7,8,9,10,11,11a,11b-dodecahydrophenanthro[9,10-c]furan-1-one
CID 1378996

Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,11aS,11bR)-3a,3b,4,5,6,7,8,9,10,11,11a,11b-dodecahydrophenanthro[9,10-c]furan-1,3-dione?
The IUPAC name of (3aS,3bS,11aS,11bR)-3a,3b,4,5,6,7,8,9,10,11,11a,11b-dodecahydrophenanthro[9,10-c]furan-1,3-dione (CID 98532966) is (3aS,3bS,11aS,11bR)-3a,3b,4,5,6,7,8,9,10,11,11a,11b-dodecahydrophenanthro[9,10-c]furan-1,3-dione.
What is the SMILES notation for (3aS,3bS,11aS,11bR)-3a,3b,4,5,6,7,8,9,10,11,11a,11b-dodecahydrophenanthro[9,10-c]furan-1,3-dione?
The canonical SMILES for (3aS,3bS,11aS,11bR)-3a,3b,4,5,6,7,8,9,10,11,11a,11b-dodecahydrophenanthro[9,10-c]furan-1,3-dione is O=C1OC(=O)[C@H]2[C@@H]1[C@@H]1CCCCC1=C1CCCC[C@H]12.
What is the InChIKey of (3aS,3bS,11aS,11bR)-3a,3b,4,5,6,7,8,9,10,11,11a,11b-dodecahydrophenanthro[9,10-c]furan-1,3-dione?
The InChIKey is SLLYQMXCKAECGW-SYQHCUMBSA-N. The full InChI is InChI=1S/C16H20O3/c17-15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16(18)19-15/h11-14H,1-8H2/t11-,12-,13-,14+/m1/s1.
What are the key properties of (3aS,3bS,11aS,11bR)-3a,3b,4,5,6,7,8,9,10,11,11a,11b-dodecahydrophenanthro[9,10-c]furan-1,3-dione?
(3aS,3bS,11aS,11bR)-3a,3b,4,5,6,7,8,9,10,11,11a,11b-dodecahydrophenanthro[9,10-c]furan-1,3-dione has a molecular weight of 260.33 g/mol, XLogP of 2.99, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,11aS,11bR)-3a,3b,4,5,6,7,8,9,10,11,11a,11b-dodecahydrophenanthro[9,10-c]furan-1,3-dione is sourced from PubChem (CID 98532966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).