(E)-1-(9-acetyl-1,3,8,10-tetrahydroxy-2,6,6,11-tetramethyl-7,12a-dihydro-6aH-chromeno[3,2-c]chromen-4-yl)-3-phenylprop-2-en-1-one

C31H30O8 — CID 101273420

IUPAC(E)-1-(9-acetyl-1,3,8,10-tetrahydroxy-2,6,6,11-tetramethyl-7,12a-dihydro-6aH-chromeno[3,2-c]chromen-4-yl)-3-phenylprop-2-en-1-one
SMILESCC(=O)c1c(O)c(C)c2c(c1O)CC1C(O2)c2c(O)c(C)c(O)c(C(=O)/C=C/c3ccccc3)c2OC1(C)C
InChIInChI=1S/C31H30O8/c1-14-24(34)22(20(33)12-11-17-9-7-6-8-10-17)30-23(25(14)35)29-19(31(4,5)39-30)13-18-27(37)21(16(3)32)26(36)15(2)28(18)38-29/h6-12,19,29,34-37H,13H2,1-5H3/b12-11+
InChIKeyMVVFHQOKTKNFCX-VAWYXSNFSA-N
MW530.57 g/mol
LogP5.69
Rot. Bonds4

About (E)-1-(9-acetyl-1,3,8,10-tetrahydroxy-2,6,6,11-tetramethyl-7,12a-dihydro-6aH-chromeno[3,2-c]chromen-4-yl)-3-phenylprop-2-en-1-one

(E)-1-(9-acetyl-1,3,8,10-tetrahydroxy-2,6,6,11-tetramethyl-7,12a-dihydro-6aH-chromeno[3,2-c]chromen-4-yl)-3-phenylprop-2-en-1-one (PubChem CID 101273420) has the molecular formula C31H30O8 and a molecular weight of 530.57 g/mol. Its IUPAC name is (E)-1-(9-acetyl-1,3,8,10-tetrahydroxy-2,6,6,11-tetramethyl-7,12a-dihydro-6aH-chromeno[3,2-c]chromen-4-yl)-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(9-acetyl-1,3,8,10-tetrahydroxy-2,6,6,11-tetramethyl-7,12a-dihydro-6aH-chromeno[3,2-c]chromen-4-yl)-3-phenylprop-2-en-1-one
PubChem CID101273420
Molecular FormulaC31H30O8
Molecular Weight530.57 g/mol
Exact Mass530.19
IUPAC Name(E)-1-(9-acetyl-1,3,8,10-tetrahydroxy-2,6,6,11-tetramethyl-7,12a-dihydro-6aH-chromeno[3,2-c]chromen-4-yl)-3-phenylprop-2-en-1-one
SMILESCC(=O)c1c(O)c(C)c2c(c1O)CC1C(O2)c2c(O)c(C)c(O)c(C(=O)/C=C/c3ccccc3)c2OC1(C)C
InChIInChI=1S/C31H30O8/c1-14-24(34)22(20(33)12-11-17-9-7-6-8-10-17)30-23(25(14)35)29-19(31(4,5)39-30)13-18-27(37)21(16(3)32)26(36)15(2)28(18)38-29/h6-12,19,29,34-37H,13H2,1-5H3/b12-11+
InChIKeyMVVFHQOKTKNFCX-VAWYXSNFSA-N
XLogP5.69
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.57
LogP ≤ 55.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(9-acetyl-1,3,8,10-tetrahydroxy-2,6,6,11-tetramethyl-7,12a-dihydro-6aH-chromeno[3,2-c]chromen-4-yl)-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-(9-acetyl-1,3,8,10-tetrahydroxy-2,6,6,11-tetramethyl-7,12a-dihydro-6aH-chromeno[3,2-c]chromen-4-yl)-3-phenylprop-2-en-1-one (CID 101273420) is (E)-1-(9-acetyl-1,3,8,10-tetrahydroxy-2,6,6,11-tetramethyl-7,12a-dihydro-6aH-chromeno[3,2-c]chromen-4-yl)-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(9-acetyl-1,3,8,10-tetrahydroxy-2,6,6,11-tetramethyl-7,12a-dihydro-6aH-chromeno[3,2-c]chromen-4-yl)-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-(9-acetyl-1,3,8,10-tetrahydroxy-2,6,6,11-tetramethyl-7,12a-dihydro-6aH-chromeno[3,2-c]chromen-4-yl)-3-phenylprop-2-en-1-one is CC(=O)c1c(O)c(C)c2c(c1O)CC1C(O2)c2c(O)c(C)c(O)c(C(=O)/C=C/c3ccccc3)c2OC1(C)C.
What is the InChIKey of (E)-1-(9-acetyl-1,3,8,10-tetrahydroxy-2,6,6,11-tetramethyl-7,12a-dihydro-6aH-chromeno[3,2-c]chromen-4-yl)-3-phenylprop-2-en-1-one?
The InChIKey is MVVFHQOKTKNFCX-VAWYXSNFSA-N. The full InChI is InChI=1S/C31H30O8/c1-14-24(34)22(20(33)12-11-17-9-7-6-8-10-17)30-23(25(14)35)29-19(31(4,5)39-30)13-18-27(37)21(16(3)32)26(36)15(2)28(18)38-29/h6-12,19,29,34-37H,13H2,1-5H3/b12-11+.
What are the key properties of (E)-1-(9-acetyl-1,3,8,10-tetrahydroxy-2,6,6,11-tetramethyl-7,12a-dihydro-6aH-chromeno[3,2-c]chromen-4-yl)-3-phenylprop-2-en-1-one?
(E)-1-(9-acetyl-1,3,8,10-tetrahydroxy-2,6,6,11-tetramethyl-7,12a-dihydro-6aH-chromeno[3,2-c]chromen-4-yl)-3-phenylprop-2-en-1-one has a molecular weight of 530.57 g/mol, XLogP of 5.69, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(9-acetyl-1,3,8,10-tetrahydroxy-2,6,6,11-tetramethyl-7,12a-dihydro-6aH-chromeno[3,2-c]chromen-4-yl)-3-phenylprop-2-en-1-one is sourced from PubChem (CID 101273420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).