(1S,3aR,7E,9aS)-7-[hydroxy(phenyl)methylidene]-1-(2-hydroxypropan-2-yl)-3a-methyl-5,5-bis(3-methylbut-2-enyl)-2,3,9,9a-tetrahydro-1H-cyclopenta[b]chromene-6,8-dione

C33H42O5 — CID 171714006

IUPAC(1S,3aR,7E,9aS)-7-[hydroxy(phenyl)methylidene]-1-(2-hydroxypropan-2-yl)-3a-methyl-5,5-bis(3-methylbut-2-enyl)-2,3,9,9a-tetrahydro-1H-cyclopenta[b]chromene-6,8-dione
SMILESCC(C)=CCC1(CC=C(C)C)C(=O)/C(=C(/O)c2ccccc2)C(=O)C2=C1O[C@]1(C)CC[C@H](C(C)(C)O)[C@@H]1C2
InChIInChI=1S/C33H42O5/c1-20(2)13-17-33(18-14-21(3)4)29(36)26(27(34)22-11-9-8-10-12-22)28(35)23-19-25-24(31(5,6)37)15-16-32(25,7)38-30(23)33/h8-14,24-25,34,37H,15-19H2,1-7H3/b27-26+/t24-,25-,32+/m0/s1
InChIKeyMGSIPVIYTJDBDH-BWTQRQPOSA-N
MW518.69 g/mol
LogP7.04
Rot. Bonds6

About (1S,3aR,7E,9aS)-7-[hydroxy(phenyl)methylidene]-1-(2-hydroxypropan-2-yl)-3a-methyl-5,5-bis(3-methylbut-2-enyl)-2,3,9,9a-tetrahydro-1H-cyclopenta[b]chromene-6,8-dione

(1S,3aR,7E,9aS)-7-[hydroxy(phenyl)methylidene]-1-(2-hydroxypropan-2-yl)-3a-methyl-5,5-bis(3-methylbut-2-enyl)-2,3,9,9a-tetrahydro-1H-cyclopenta[b]chromene-6,8-dione (PubChem CID 171714006) has the molecular formula C33H42O5 and a molecular weight of 518.69 g/mol. Its IUPAC name is (1S,3aR,7E,9aS)-7-[hydroxy(phenyl)methylidene]-1-(2-hydroxypropan-2-yl)-3a-methyl-5,5-bis(3-methylbut-2-enyl)-2,3,9,9a-tetrahydro-1H-cyclopenta[b]chromene-6,8-dione.

Molecular Properties

Compound Name(1S,3aR,7E,9aS)-7-[hydroxy(phenyl)methylidene]-1-(2-hydroxypropan-2-yl)-3a-methyl-5,5-bis(3-methylbut-2-enyl)-2,3,9,9a-tetrahydro-1H-cyclopenta[b]chromene-6,8-dione
PubChem CID171714006
Molecular FormulaC33H42O5
Molecular Weight518.69 g/mol
Exact Mass518.30
IUPAC Name(1S,3aR,7E,9aS)-7-[hydroxy(phenyl)methylidene]-1-(2-hydroxypropan-2-yl)-3a-methyl-5,5-bis(3-methylbut-2-enyl)-2,3,9,9a-tetrahydro-1H-cyclopenta[b]chromene-6,8-dione
SMILESCC(C)=CCC1(CC=C(C)C)C(=O)/C(=C(/O)c2ccccc2)C(=O)C2=C1O[C@]1(C)CC[C@H](C(C)(C)O)[C@@H]1C2
InChIInChI=1S/C33H42O5/c1-20(2)13-17-33(18-14-21(3)4)29(36)26(27(34)22-11-9-8-10-12-22)28(35)23-19-25-24(31(5,6)37)15-16-32(25,7)38-30(23)33/h8-14,24-25,34,37H,15-19H2,1-7H3/b27-26+/t24-,25-,32+/m0/s1
InChIKeyMGSIPVIYTJDBDH-BWTQRQPOSA-N
XLogP7.04
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.69
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3aR,7E,9aS)-7-[hydroxy(phenyl)methylidene]-1-(2-hydroxypropan-2-yl)-3a-methyl-5,5-bis(3-methylbut-2-enyl)-2,3,9,9a-tetrahydro-1H-cyclopenta[b]chromene-6,8-dione?
The IUPAC name of (1S,3aR,7E,9aS)-7-[hydroxy(phenyl)methylidene]-1-(2-hydroxypropan-2-yl)-3a-methyl-5,5-bis(3-methylbut-2-enyl)-2,3,9,9a-tetrahydro-1H-cyclopenta[b]chromene-6,8-dione (CID 171714006) is (1S,3aR,7E,9aS)-7-[hydroxy(phenyl)methylidene]-1-(2-hydroxypropan-2-yl)-3a-methyl-5,5-bis(3-methylbut-2-enyl)-2,3,9,9a-tetrahydro-1H-cyclopenta[b]chromene-6,8-dione.
What is the SMILES notation for (1S,3aR,7E,9aS)-7-[hydroxy(phenyl)methylidene]-1-(2-hydroxypropan-2-yl)-3a-methyl-5,5-bis(3-methylbut-2-enyl)-2,3,9,9a-tetrahydro-1H-cyclopenta[b]chromene-6,8-dione?
The canonical SMILES for (1S,3aR,7E,9aS)-7-[hydroxy(phenyl)methylidene]-1-(2-hydroxypropan-2-yl)-3a-methyl-5,5-bis(3-methylbut-2-enyl)-2,3,9,9a-tetrahydro-1H-cyclopenta[b]chromene-6,8-dione is CC(C)=CCC1(CC=C(C)C)C(=O)/C(=C(/O)c2ccccc2)C(=O)C2=C1O[C@]1(C)CC[C@H](C(C)(C)O)[C@@H]1C2.
What is the InChIKey of (1S,3aR,7E,9aS)-7-[hydroxy(phenyl)methylidene]-1-(2-hydroxypropan-2-yl)-3a-methyl-5,5-bis(3-methylbut-2-enyl)-2,3,9,9a-tetrahydro-1H-cyclopenta[b]chromene-6,8-dione?
The InChIKey is MGSIPVIYTJDBDH-BWTQRQPOSA-N. The full InChI is InChI=1S/C33H42O5/c1-20(2)13-17-33(18-14-21(3)4)29(36)26(27(34)22-11-9-8-10-12-22)28(35)23-19-25-24(31(5,6)37)15-16-32(25,7)38-30(23)33/h8-14,24-25,34,37H,15-19H2,1-7H3/b27-26+/t24-,25-,32+/m0/s1.
What are the key properties of (1S,3aR,7E,9aS)-7-[hydroxy(phenyl)methylidene]-1-(2-hydroxypropan-2-yl)-3a-methyl-5,5-bis(3-methylbut-2-enyl)-2,3,9,9a-tetrahydro-1H-cyclopenta[b]chromene-6,8-dione?
(1S,3aR,7E,9aS)-7-[hydroxy(phenyl)methylidene]-1-(2-hydroxypropan-2-yl)-3a-methyl-5,5-bis(3-methylbut-2-enyl)-2,3,9,9a-tetrahydro-1H-cyclopenta[b]chromene-6,8-dione has a molecular weight of 518.69 g/mol, XLogP of 7.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,7E,9aS)-7-[hydroxy(phenyl)methylidene]-1-(2-hydroxypropan-2-yl)-3a-methyl-5,5-bis(3-methylbut-2-enyl)-2,3,9,9a-tetrahydro-1H-cyclopenta[b]chromene-6,8-dione is sourced from PubChem (CID 171714006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).