(3R,4aR,5R,6S)-3-[3-[[(3aR,4aR,5R,6S,9aR)-3a,6-dihydroxy-4a,5-dimethyl-3-methylidene-5,6-dihydro-4H-benzo[f][1]benzofuran-9a-yl]oxy]prop-1-en-2-yl]-3,6-dihydroxy-4a,5-dimethyl-5,6-dihydro-4H-naphthalen-2-one

C30H38O7 — CID 156581387

IUPAC(3R,4aR,5R,6S)-3-[3-[[(3aR,4aR,5R,6S,9aR)-3a,6-dihydroxy-4a,5-dimethyl-3-methylidene-5,6-dihydro-4H-benzo[f][1]benzofuran-9a-yl]oxy]prop-1-en-2-yl]-3,6-dihydroxy-4a,5-dimethyl-5,6-dihydro-4H-naphthalen-2-one
SMILESC=C(CO[C@]12C=C3C=C[C@H](O)[C@H](C)[C@@]3(C)C[C@@]1(O)C(=C)CO2)[C@]1(O)C[C@@]2(C)C(=CC1=O)C=C[C@H](O)[C@@H]2C
InChIInChI=1S/C30H38O7/c1-17(28(34)15-26(5)19(3)23(31)9-7-21(26)11-25(28)33)13-36-30-12-22-8-10-24(32)20(4)27(22,6)16-29(30,35)18(2)14-37-30/h7-12,19-20,23-24,31-32,34-35H,1-2,13-16H2,3-6H3/t19-,20-,23-,24-,26+,27+,28+,29+,30-/m0/s1
InChIKeyLDKGZUOCOKPVPT-BBNTYDIESA-N
MW510.63 g/mol
LogP2.68
Rot. Bonds4

About (3R,4aR,5R,6S)-3-[3-[[(3aR,4aR,5R,6S,9aR)-3a,6-dihydroxy-4a,5-dimethyl-3-methylidene-5,6-dihydro-4H-benzo[f][1]benzofuran-9a-yl]oxy]prop-1-en-2-yl]-3,6-dihydroxy-4a,5-dimethyl-5,6-dihydro-4H-naphthalen-2-one

(3R,4aR,5R,6S)-3-[3-[[(3aR,4aR,5R,6S,9aR)-3a,6-dihydroxy-4a,5-dimethyl-3-methylidene-5,6-dihydro-4H-benzo[f][1]benzofuran-9a-yl]oxy]prop-1-en-2-yl]-3,6-dihydroxy-4a,5-dimethyl-5,6-dihydro-4H-naphthalen-2-one (PubChem CID 156581387) has the molecular formula C30H38O7 and a molecular weight of 510.63 g/mol. Its IUPAC name is (3R,4aR,5R,6S)-3-[3-[[(3aR,4aR,5R,6S,9aR)-3a,6-dihydroxy-4a,5-dimethyl-3-methylidene-5,6-dihydro-4H-benzo[f][1]benzofuran-9a-yl]oxy]prop-1-en-2-yl]-3,6-dihydroxy-4a,5-dimethyl-5,6-dihydro-4H-naphthalen-2-one.

Molecular Properties

Compound Name(3R,4aR,5R,6S)-3-[3-[[(3aR,4aR,5R,6S,9aR)-3a,6-dihydroxy-4a,5-dimethyl-3-methylidene-5,6-dihydro-4H-benzo[f][1]benzofuran-9a-yl]oxy]prop-1-en-2-yl]-3,6-dihydroxy-4a,5-dimethyl-5,6-dihydro-4H-naphthalen-2-one
PubChem CID156581387
Molecular FormulaC30H38O7
Molecular Weight510.63 g/mol
Exact Mass510.26
IUPAC Name(3R,4aR,5R,6S)-3-[3-[[(3aR,4aR,5R,6S,9aR)-3a,6-dihydroxy-4a,5-dimethyl-3-methylidene-5,6-dihydro-4H-benzo[f][1]benzofuran-9a-yl]oxy]prop-1-en-2-yl]-3,6-dihydroxy-4a,5-dimethyl-5,6-dihydro-4H-naphthalen-2-one
SMILESC=C(CO[C@]12C=C3C=C[C@H](O)[C@H](C)[C@@]3(C)C[C@@]1(O)C(=C)CO2)[C@]1(O)C[C@@]2(C)C(=CC1=O)C=C[C@H](O)[C@@H]2C
InChIInChI=1S/C30H38O7/c1-17(28(34)15-26(5)19(3)23(31)9-7-21(26)11-25(28)33)13-36-30-12-22-8-10-24(32)20(4)27(22,6)16-29(30,35)18(2)14-37-30/h7-12,19-20,23-24,31-32,34-35H,1-2,13-16H2,3-6H3/t19-,20-,23-,24-,26+,27+,28+,29+,30-/m0/s1
InChIKeyLDKGZUOCOKPVPT-BBNTYDIESA-N
XLogP2.68
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.63
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R,4aR,5R,6S)-3-[3-[[(3aR,4aR,5R,6S,9aR)-3a,6-dihydroxy-4a,5-dimethyl-3-methylidene-5,6-dihydro-4H-benzo[f][1]benzofuran-9a-yl]oxy]prop-1-en-2-yl]-3,6-dihydroxy-4a,5-dimethyl-5,6-dihydro-4H-naphthalen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4aR,5R,6S)-3-[3-[[(3aR,4aR,5R,6S,9aR)-3a,6-dihydroxy-4a,5-dimethyl-3-methylidene-5,6-dihydro-4H-benzo[f][1]benzofuran-9a-yl]oxy]prop-1-en-2-yl]-3,6-dihydroxy-4a,5-dimethyl-5,6-dihydro-4H-naphthalen-2-one?
The IUPAC name of (3R,4aR,5R,6S)-3-[3-[[(3aR,4aR,5R,6S,9aR)-3a,6-dihydroxy-4a,5-dimethyl-3-methylidene-5,6-dihydro-4H-benzo[f][1]benzofuran-9a-yl]oxy]prop-1-en-2-yl]-3,6-dihydroxy-4a,5-dimethyl-5,6-dihydro-4H-naphthalen-2-one (CID 156581387) is (3R,4aR,5R,6S)-3-[3-[[(3aR,4aR,5R,6S,9aR)-3a,6-dihydroxy-4a,5-dimethyl-3-methylidene-5,6-dihydro-4H-benzo[f][1]benzofuran-9a-yl]oxy]prop-1-en-2-yl]-3,6-dihydroxy-4a,5-dimethyl-5,6-dihydro-4H-naphthalen-2-one.
What is the SMILES notation for (3R,4aR,5R,6S)-3-[3-[[(3aR,4aR,5R,6S,9aR)-3a,6-dihydroxy-4a,5-dimethyl-3-methylidene-5,6-dihydro-4H-benzo[f][1]benzofuran-9a-yl]oxy]prop-1-en-2-yl]-3,6-dihydroxy-4a,5-dimethyl-5,6-dihydro-4H-naphthalen-2-one?
The canonical SMILES for (3R,4aR,5R,6S)-3-[3-[[(3aR,4aR,5R,6S,9aR)-3a,6-dihydroxy-4a,5-dimethyl-3-methylidene-5,6-dihydro-4H-benzo[f][1]benzofuran-9a-yl]oxy]prop-1-en-2-yl]-3,6-dihydroxy-4a,5-dimethyl-5,6-dihydro-4H-naphthalen-2-one is C=C(CO[C@]12C=C3C=C[C@H](O)[C@H](C)[C@@]3(C)C[C@@]1(O)C(=C)CO2)[C@]1(O)C[C@@]2(C)C(=CC1=O)C=C[C@H](O)[C@@H]2C.
What is the InChIKey of (3R,4aR,5R,6S)-3-[3-[[(3aR,4aR,5R,6S,9aR)-3a,6-dihydroxy-4a,5-dimethyl-3-methylidene-5,6-dihydro-4H-benzo[f][1]benzofuran-9a-yl]oxy]prop-1-en-2-yl]-3,6-dihydroxy-4a,5-dimethyl-5,6-dihydro-4H-naphthalen-2-one?
The InChIKey is LDKGZUOCOKPVPT-BBNTYDIESA-N. The full InChI is InChI=1S/C30H38O7/c1-17(28(34)15-26(5)19(3)23(31)9-7-21(26)11-25(28)33)13-36-30-12-22-8-10-24(32)20(4)27(22,6)16-29(30,35)18(2)14-37-30/h7-12,19-20,23-24,31-32,34-35H,1-2,13-16H2,3-6H3/t19-,20-,23-,24-,26+,27+,28+,29+,30-/m0/s1.
What are the key properties of (3R,4aR,5R,6S)-3-[3-[[(3aR,4aR,5R,6S,9aR)-3a,6-dihydroxy-4a,5-dimethyl-3-methylidene-5,6-dihydro-4H-benzo[f][1]benzofuran-9a-yl]oxy]prop-1-en-2-yl]-3,6-dihydroxy-4a,5-dimethyl-5,6-dihydro-4H-naphthalen-2-one?
(3R,4aR,5R,6S)-3-[3-[[(3aR,4aR,5R,6S,9aR)-3a,6-dihydroxy-4a,5-dimethyl-3-methylidene-5,6-dihydro-4H-benzo[f][1]benzofuran-9a-yl]oxy]prop-1-en-2-yl]-3,6-dihydroxy-4a,5-dimethyl-5,6-dihydro-4H-naphthalen-2-one has a molecular weight of 510.63 g/mol, XLogP of 2.68, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,5R,6S)-3-[3-[[(3aR,4aR,5R,6S,9aR)-3a,6-dihydroxy-4a,5-dimethyl-3-methylidene-5,6-dihydro-4H-benzo[f][1]benzofuran-9a-yl]oxy]prop-1-en-2-yl]-3,6-dihydroxy-4a,5-dimethyl-5,6-dihydro-4H-naphthalen-2-one is sourced from PubChem (CID 156581387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).