(2S,6R,7S)-6-hydroxy-1-[(1S)-1-methoxyethyl]-6-[(E)-3-phenylprop-2-enoyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-9,11,13,15,17,19-hexaen-3-one

C32H30O4 — CID 101497592

IUPAC(2S,6R,7S)-6-hydroxy-1-[(1S)-1-methoxyethyl]-6-[(E)-3-phenylprop-2-enoyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-9,11,13,15,17,19-hexaen-3-one
SMILESCO[C@@H](C)C12c3ccccc3C(c3ccccc31)[C@H]1[C@@H]2C(=O)CC[C@]1(O)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C32H30O4/c1-20(36-2)32-24-14-8-6-12-22(24)28(23-13-7-9-15-25(23)32)30-29(32)26(33)18-19-31(30,35)27(34)17-16-21-10-4-3-5-11-21/h3-17,20,28-30,35H,18-19H2,1-2H3/b17-16+/t20-,28?,29-,30-,31-,32?/m0/s1
InChIKeyONRCDTXLRVVMIA-QRFMLFDUSA-N
MW478.59 g/mol
LogP5.08
Rot. Bonds5

About (2S,6R,7S)-6-hydroxy-1-[(1S)-1-methoxyethyl]-6-[(E)-3-phenylprop-2-enoyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-9,11,13,15,17,19-hexaen-3-one

(2S,6R,7S)-6-hydroxy-1-[(1S)-1-methoxyethyl]-6-[(E)-3-phenylprop-2-enoyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-9,11,13,15,17,19-hexaen-3-one (PubChem CID 101497592) has the molecular formula C32H30O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is (2S,6R,7S)-6-hydroxy-1-[(1S)-1-methoxyethyl]-6-[(E)-3-phenylprop-2-enoyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-9,11,13,15,17,19-hexaen-3-one.

Molecular Properties

Compound Name(2S,6R,7S)-6-hydroxy-1-[(1S)-1-methoxyethyl]-6-[(E)-3-phenylprop-2-enoyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-9,11,13,15,17,19-hexaen-3-one
PubChem CID101497592
Molecular FormulaC32H30O4
Molecular Weight478.59 g/mol
Exact Mass478.21
IUPAC Name(2S,6R,7S)-6-hydroxy-1-[(1S)-1-methoxyethyl]-6-[(E)-3-phenylprop-2-enoyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-9,11,13,15,17,19-hexaen-3-one
SMILESCO[C@@H](C)C12c3ccccc3C(c3ccccc31)[C@H]1[C@@H]2C(=O)CC[C@]1(O)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C32H30O4/c1-20(36-2)32-24-14-8-6-12-22(24)28(23-13-7-9-15-25(23)32)30-29(32)26(33)18-19-31(30,35)27(34)17-16-21-10-4-3-5-11-21/h3-17,20,28-30,35H,18-19H2,1-2H3/b17-16+/t20-,28?,29-,30-,31-,32?/m0/s1
InChIKeyONRCDTXLRVVMIA-QRFMLFDUSA-N
XLogP5.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,6R,7S)-6-hydroxy-1-[(1S)-1-methoxyethyl]-6-[(E)-3-phenylprop-2-enoyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-9,11,13,15,17,19-hexaen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,6R,7S)-6-hydroxy-1-[(1S)-1-methoxyethyl]-6-[(E)-3-phenylprop-2-enoyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-9,11,13,15,17,19-hexaen-3-one?
The IUPAC name of (2S,6R,7S)-6-hydroxy-1-[(1S)-1-methoxyethyl]-6-[(E)-3-phenylprop-2-enoyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-9,11,13,15,17,19-hexaen-3-one (CID 101497592) is (2S,6R,7S)-6-hydroxy-1-[(1S)-1-methoxyethyl]-6-[(E)-3-phenylprop-2-enoyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-9,11,13,15,17,19-hexaen-3-one.
What is the SMILES notation for (2S,6R,7S)-6-hydroxy-1-[(1S)-1-methoxyethyl]-6-[(E)-3-phenylprop-2-enoyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-9,11,13,15,17,19-hexaen-3-one?
The canonical SMILES for (2S,6R,7S)-6-hydroxy-1-[(1S)-1-methoxyethyl]-6-[(E)-3-phenylprop-2-enoyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-9,11,13,15,17,19-hexaen-3-one is CO[C@@H](C)C12c3ccccc3C(c3ccccc31)[C@H]1[C@@H]2C(=O)CC[C@]1(O)C(=O)/C=C/c1ccccc1.
What is the InChIKey of (2S,6R,7S)-6-hydroxy-1-[(1S)-1-methoxyethyl]-6-[(E)-3-phenylprop-2-enoyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-9,11,13,15,17,19-hexaen-3-one?
The InChIKey is ONRCDTXLRVVMIA-QRFMLFDUSA-N. The full InChI is InChI=1S/C32H30O4/c1-20(36-2)32-24-14-8-6-12-22(24)28(23-13-7-9-15-25(23)32)30-29(32)26(33)18-19-31(30,35)27(34)17-16-21-10-4-3-5-11-21/h3-17,20,28-30,35H,18-19H2,1-2H3/b17-16+/t20-,28?,29-,30-,31-,32?/m0/s1.
What are the key properties of (2S,6R,7S)-6-hydroxy-1-[(1S)-1-methoxyethyl]-6-[(E)-3-phenylprop-2-enoyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-9,11,13,15,17,19-hexaen-3-one?
(2S,6R,7S)-6-hydroxy-1-[(1S)-1-methoxyethyl]-6-[(E)-3-phenylprop-2-enoyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-9,11,13,15,17,19-hexaen-3-one has a molecular weight of 478.59 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,7S)-6-hydroxy-1-[(1S)-1-methoxyethyl]-6-[(E)-3-phenylprop-2-enoyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-9,11,13,15,17,19-hexaen-3-one is sourced from PubChem (CID 101497592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).