(11S)-5,7,11-trihydroxy-2,2,9-trimethyl-10,12-bis(3-methylbut-2-enyl)-11H-naphtho[2,3-g]chromen-6-one

C30H34O5 — CID 162951014

IUPAC(11S)-5,7,11-trihydroxy-2,2,9-trimethyl-10,12-bis(3-methylbut-2-enyl)-11H-naphtho[2,3-g]chromen-6-one
SMILESCC(C)=CCc1c(C)cc(O)c2c1[C@H](O)c1c(CC=C(C)C)c3c(c(O)c1C2=O)C=CC(C)(C)O3
InChIInChI=1S/C30H34O5/c1-15(2)8-10-18-17(5)14-21(31)24-22(18)27(33)23-19(11-9-16(3)4)29-20(12-13-30(6,7)35-29)26(32)25(23)28(24)34/h8-9,12-14,27,31-33H,10-11H2,1-7H3/t27-/m0/s1
InChIKeyZDTLFNOHFIIPHR-MHZLTWQESA-N
MW474.60 g/mol
LogP6.23
Rot. Bonds4

About (11S)-5,7,11-trihydroxy-2,2,9-trimethyl-10,12-bis(3-methylbut-2-enyl)-11H-naphtho[2,3-g]chromen-6-one

(11S)-5,7,11-trihydroxy-2,2,9-trimethyl-10,12-bis(3-methylbut-2-enyl)-11H-naphtho[2,3-g]chromen-6-one (PubChem CID 162951014) has the molecular formula C30H34O5 and a molecular weight of 474.60 g/mol. Its IUPAC name is (11S)-5,7,11-trihydroxy-2,2,9-trimethyl-10,12-bis(3-methylbut-2-enyl)-11H-naphtho[2,3-g]chromen-6-one.

Molecular Properties

Compound Name(11S)-5,7,11-trihydroxy-2,2,9-trimethyl-10,12-bis(3-methylbut-2-enyl)-11H-naphtho[2,3-g]chromen-6-one
PubChem CID162951014
Molecular FormulaC30H34O5
Molecular Weight474.60 g/mol
Exact Mass474.24
IUPAC Name(11S)-5,7,11-trihydroxy-2,2,9-trimethyl-10,12-bis(3-methylbut-2-enyl)-11H-naphtho[2,3-g]chromen-6-one
SMILESCC(C)=CCc1c(C)cc(O)c2c1[C@H](O)c1c(CC=C(C)C)c3c(c(O)c1C2=O)C=CC(C)(C)O3
InChIInChI=1S/C30H34O5/c1-15(2)8-10-18-17(5)14-21(31)24-22(18)27(33)23-19(11-9-16(3)4)29-20(12-13-30(6,7)35-29)26(32)25(23)28(24)34/h8-9,12-14,27,31-33H,10-11H2,1-7H3/t27-/m0/s1
InChIKeyZDTLFNOHFIIPHR-MHZLTWQESA-N
XLogP6.23
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (11S)-5,7,11-trihydroxy-2,2,9-trimethyl-10,12-bis(3-methylbut-2-enyl)-11H-naphtho[2,3-g]chromen-6-one?
The IUPAC name of (11S)-5,7,11-trihydroxy-2,2,9-trimethyl-10,12-bis(3-methylbut-2-enyl)-11H-naphtho[2,3-g]chromen-6-one (CID 162951014) is (11S)-5,7,11-trihydroxy-2,2,9-trimethyl-10,12-bis(3-methylbut-2-enyl)-11H-naphtho[2,3-g]chromen-6-one.
What is the SMILES notation for (11S)-5,7,11-trihydroxy-2,2,9-trimethyl-10,12-bis(3-methylbut-2-enyl)-11H-naphtho[2,3-g]chromen-6-one?
The canonical SMILES for (11S)-5,7,11-trihydroxy-2,2,9-trimethyl-10,12-bis(3-methylbut-2-enyl)-11H-naphtho[2,3-g]chromen-6-one is CC(C)=CCc1c(C)cc(O)c2c1[C@H](O)c1c(CC=C(C)C)c3c(c(O)c1C2=O)C=CC(C)(C)O3.
What is the InChIKey of (11S)-5,7,11-trihydroxy-2,2,9-trimethyl-10,12-bis(3-methylbut-2-enyl)-11H-naphtho[2,3-g]chromen-6-one?
The InChIKey is ZDTLFNOHFIIPHR-MHZLTWQESA-N. The full InChI is InChI=1S/C30H34O5/c1-15(2)8-10-18-17(5)14-21(31)24-22(18)27(33)23-19(11-9-16(3)4)29-20(12-13-30(6,7)35-29)26(32)25(23)28(24)34/h8-9,12-14,27,31-33H,10-11H2,1-7H3/t27-/m0/s1.
What are the key properties of (11S)-5,7,11-trihydroxy-2,2,9-trimethyl-10,12-bis(3-methylbut-2-enyl)-11H-naphtho[2,3-g]chromen-6-one?
(11S)-5,7,11-trihydroxy-2,2,9-trimethyl-10,12-bis(3-methylbut-2-enyl)-11H-naphtho[2,3-g]chromen-6-one has a molecular weight of 474.60 g/mol, XLogP of 6.23, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-5,7,11-trihydroxy-2,2,9-trimethyl-10,12-bis(3-methylbut-2-enyl)-11H-naphtho[2,3-g]chromen-6-one is sourced from PubChem (CID 162951014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).