(4aS,5aS,12aS)-3,4a,5a,10,12,12a-hexamethyl-9-(4-methylphenyl)-7-propan-2-yl-2-prop-1-en-2-yl-5,6-dihydro-4H-tetracene-1,11-dione;methane

C38H48O2 — CID 159053464

IUPAC(4aS,5aS,12aS)-3,4a,5a,10,12,12a-hexamethyl-9-(4-methylphenyl)-7-propan-2-yl-2-prop-1-en-2-yl-5,6-dihydro-4H-tetracene-1,11-dione;methane
SMILESC.C=C(C)C1=C(C)C[C@@]2(C)C[C@@]3(C)Cc4c(C(C)C)cc(-c5ccc(C)cc5)c(C)c4C(=O)C3=C(C)[C@@]2(C)C1=O
InChIInChI=1S/C37H44O2.CH4/c1-20(2)27-16-28(26-14-12-22(5)13-15-26)24(7)31-29(27)18-35(9)19-36(10)17-23(6)30(21(3)4)34(39)37(36,11)25(8)32(35)33(31)38;/h12-16,20H,3,17-19H2,1-2,4-11H3;1H4/t35-,36+,37+;/m1./s1
InChIKeyJXOLHPJQVRZCSI-XOGBDPNQSA-N
MW536.80 g/mol
LogP10.07
Rot. Bonds3

About (4aS,5aS,12aS)-3,4a,5a,10,12,12a-hexamethyl-9-(4-methylphenyl)-7-propan-2-yl-2-prop-1-en-2-yl-5,6-dihydro-4H-tetracene-1,11-dione;methane

(4aS,5aS,12aS)-3,4a,5a,10,12,12a-hexamethyl-9-(4-methylphenyl)-7-propan-2-yl-2-prop-1-en-2-yl-5,6-dihydro-4H-tetracene-1,11-dione;methane (PubChem CID 159053464) has the molecular formula C38H48O2 and a molecular weight of 536.80 g/mol. Its IUPAC name is (4aS,5aS,12aS)-3,4a,5a,10,12,12a-hexamethyl-9-(4-methylphenyl)-7-propan-2-yl-2-prop-1-en-2-yl-5,6-dihydro-4H-tetracene-1,11-dione;methane.

Molecular Properties

Compound Name(4aS,5aS,12aS)-3,4a,5a,10,12,12a-hexamethyl-9-(4-methylphenyl)-7-propan-2-yl-2-prop-1-en-2-yl-5,6-dihydro-4H-tetracene-1,11-dione;methane
PubChem CID159053464
Molecular FormulaC38H48O2
Molecular Weight536.80 g/mol
Exact Mass536.37
IUPAC Name(4aS,5aS,12aS)-3,4a,5a,10,12,12a-hexamethyl-9-(4-methylphenyl)-7-propan-2-yl-2-prop-1-en-2-yl-5,6-dihydro-4H-tetracene-1,11-dione;methane
SMILESC.C=C(C)C1=C(C)C[C@@]2(C)C[C@@]3(C)Cc4c(C(C)C)cc(-c5ccc(C)cc5)c(C)c4C(=O)C3=C(C)[C@@]2(C)C1=O
InChIInChI=1S/C37H44O2.CH4/c1-20(2)27-16-28(26-14-12-22(5)13-15-26)24(7)31-29(27)18-35(9)19-36(10)17-23(6)30(21(3)4)34(39)37(36,11)25(8)32(35)33(31)38;/h12-16,20H,3,17-19H2,1-2,4-11H3;1H4/t35-,36+,37+;/m1./s1
InChIKeyJXOLHPJQVRZCSI-XOGBDPNQSA-N
XLogP10.07
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.80
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aS,5aS,12aS)-3,4a,5a,10,12,12a-hexamethyl-9-(4-methylphenyl)-7-propan-2-yl-2-prop-1-en-2-yl-5,6-dihydro-4H-tetracene-1,11-dione;methane with MolForge

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Related Compounds

Anthraquinone
CID 6780
9,10-Phenanthrenedione
CID 6763
Anthrone
CID 7018
Tonalide
CID 89440
Benzanthrone
CID 6697
Miltirone
CID 160142
2-Methylanthraquinone
CID 6773
2-Ethylanthraquinone
CID 6772
2-tert-Butylanthraquinone
CID 66532
Dibenzo(b,def)chrysene-7,14-dione
CID 31412
Benz(a)anthracene-7,12-dione
CID 17253
7-Acetyl-6-ethyl-1,1,4,4-tetramethyltetralin
CID 6930

Frequently Asked Questions

What is the IUPAC name of (4aS,5aS,12aS)-3,4a,5a,10,12,12a-hexamethyl-9-(4-methylphenyl)-7-propan-2-yl-2-prop-1-en-2-yl-5,6-dihydro-4H-tetracene-1,11-dione;methane?
The IUPAC name of (4aS,5aS,12aS)-3,4a,5a,10,12,12a-hexamethyl-9-(4-methylphenyl)-7-propan-2-yl-2-prop-1-en-2-yl-5,6-dihydro-4H-tetracene-1,11-dione;methane (CID 159053464) is (4aS,5aS,12aS)-3,4a,5a,10,12,12a-hexamethyl-9-(4-methylphenyl)-7-propan-2-yl-2-prop-1-en-2-yl-5,6-dihydro-4H-tetracene-1,11-dione;methane.
What is the SMILES notation for (4aS,5aS,12aS)-3,4a,5a,10,12,12a-hexamethyl-9-(4-methylphenyl)-7-propan-2-yl-2-prop-1-en-2-yl-5,6-dihydro-4H-tetracene-1,11-dione;methane?
The canonical SMILES for (4aS,5aS,12aS)-3,4a,5a,10,12,12a-hexamethyl-9-(4-methylphenyl)-7-propan-2-yl-2-prop-1-en-2-yl-5,6-dihydro-4H-tetracene-1,11-dione;methane is C.C=C(C)C1=C(C)C[C@@]2(C)C[C@@]3(C)Cc4c(C(C)C)cc(-c5ccc(C)cc5)c(C)c4C(=O)C3=C(C)[C@@]2(C)C1=O.
What is the InChIKey of (4aS,5aS,12aS)-3,4a,5a,10,12,12a-hexamethyl-9-(4-methylphenyl)-7-propan-2-yl-2-prop-1-en-2-yl-5,6-dihydro-4H-tetracene-1,11-dione;methane?
The InChIKey is JXOLHPJQVRZCSI-XOGBDPNQSA-N. The full InChI is InChI=1S/C37H44O2.CH4/c1-20(2)27-16-28(26-14-12-22(5)13-15-26)24(7)31-29(27)18-35(9)19-36(10)17-23(6)30(21(3)4)34(39)37(36,11)25(8)32(35)33(31)38;/h12-16,20H,3,17-19H2,1-2,4-11H3;1H4/t35-,36+,37+;/m1./s1.
What are the key properties of (4aS,5aS,12aS)-3,4a,5a,10,12,12a-hexamethyl-9-(4-methylphenyl)-7-propan-2-yl-2-prop-1-en-2-yl-5,6-dihydro-4H-tetracene-1,11-dione;methane?
(4aS,5aS,12aS)-3,4a,5a,10,12,12a-hexamethyl-9-(4-methylphenyl)-7-propan-2-yl-2-prop-1-en-2-yl-5,6-dihydro-4H-tetracene-1,11-dione;methane has a molecular weight of 536.80 g/mol, XLogP of 10.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aS,12aS)-3,4a,5a,10,12,12a-hexamethyl-9-(4-methylphenyl)-7-propan-2-yl-2-prop-1-en-2-yl-5,6-dihydro-4H-tetracene-1,11-dione;methane is sourced from PubChem (CID 159053464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).