(6aS,10aS,11aS)-4,6,6a,9,10a,11a-hexamethyl-7-methylidene-3-[3-(4-methylphenoxy)but-3-enyl]-1-propan-2-yl-8-prop-1-en-2-yl-11,12-dihydro-10H-tetracen-5-one

C42H52O2 — CID 122680578

IUPAC(6aS,10aS,11aS)-4,6,6a,9,10a,11a-hexamethyl-7-methylidene-3-[3-(4-methylphenoxy)but-3-enyl]-1-propan-2-yl-8-prop-1-en-2-yl-11,12-dihydro-10H-tetracen-5-one
SMILESC=C(CCc1cc(C(C)C)c2c(c1C)C(=O)C1=C(C)[C@@]3(C)C(=C)C(C(=C)C)=C(C)C[C@@]3(C)C[C@@]1(C)C2)Oc1ccc(C)cc1
InChIInChI=1S/C42H52O2/c1-24(2)34-20-32(17-16-28(7)44-33-18-14-26(5)15-19-33)29(8)37-35(34)22-40(11)23-41(12)21-27(6)36(25(3)4)30(9)42(41,13)31(10)38(40)39(37)43/h14-15,18-20,24H,3,7,9,16-17,21-23H2,1-2,4-6,8,10-13H3/t40-,41+,42-/m1/s1
InChIKeyQBDBJXLOLNKSFK-BMBFPDSCSA-N
MW588.88 g/mol
LogP11.28
Rot. Bonds7

About (6aS,10aS,11aS)-4,6,6a,9,10a,11a-hexamethyl-7-methylidene-3-[3-(4-methylphenoxy)but-3-enyl]-1-propan-2-yl-8-prop-1-en-2-yl-11,12-dihydro-10H-tetracen-5-one

(6aS,10aS,11aS)-4,6,6a,9,10a,11a-hexamethyl-7-methylidene-3-[3-(4-methylphenoxy)but-3-enyl]-1-propan-2-yl-8-prop-1-en-2-yl-11,12-dihydro-10H-tetracen-5-one (PubChem CID 122680578) has the molecular formula C42H52O2 and a molecular weight of 588.88 g/mol. Its IUPAC name is (6aS,10aS,11aS)-4,6,6a,9,10a,11a-hexamethyl-7-methylidene-3-[3-(4-methylphenoxy)but-3-enyl]-1-propan-2-yl-8-prop-1-en-2-yl-11,12-dihydro-10H-tetracen-5-one.

Molecular Properties

Compound Name(6aS,10aS,11aS)-4,6,6a,9,10a,11a-hexamethyl-7-methylidene-3-[3-(4-methylphenoxy)but-3-enyl]-1-propan-2-yl-8-prop-1-en-2-yl-11,12-dihydro-10H-tetracen-5-one
PubChem CID122680578
Molecular FormulaC42H52O2
Molecular Weight588.88 g/mol
Exact Mass588.40
IUPAC Name(6aS,10aS,11aS)-4,6,6a,9,10a,11a-hexamethyl-7-methylidene-3-[3-(4-methylphenoxy)but-3-enyl]-1-propan-2-yl-8-prop-1-en-2-yl-11,12-dihydro-10H-tetracen-5-one
SMILESC=C(CCc1cc(C(C)C)c2c(c1C)C(=O)C1=C(C)[C@@]3(C)C(=C)C(C(=C)C)=C(C)C[C@@]3(C)C[C@@]1(C)C2)Oc1ccc(C)cc1
InChIInChI=1S/C42H52O2/c1-24(2)34-20-32(17-16-28(7)44-33-18-14-26(5)15-19-33)29(8)37-35(34)22-40(11)23-41(12)21-27(6)36(25(3)4)30(9)42(41,13)31(10)38(40)39(37)43/h14-15,18-20,24H,3,7,9,16-17,21-23H2,1-2,4-6,8,10-13H3/t40-,41+,42-/m1/s1
InChIKeyQBDBJXLOLNKSFK-BMBFPDSCSA-N
XLogP11.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.88
LogP ≤ 511.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (6aS,10aS,11aS)-4,6,6a,9,10a,11a-hexamethyl-7-methylidene-3-[3-(4-methylphenoxy)but-3-enyl]-1-propan-2-yl-8-prop-1-en-2-yl-11,12-dihydro-10H-tetracen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aS,10aS,11aS)-4,6,6a,9,10a,11a-hexamethyl-7-methylidene-3-[3-(4-methylphenoxy)but-3-enyl]-1-propan-2-yl-8-prop-1-en-2-yl-11,12-dihydro-10H-tetracen-5-one?
The IUPAC name of (6aS,10aS,11aS)-4,6,6a,9,10a,11a-hexamethyl-7-methylidene-3-[3-(4-methylphenoxy)but-3-enyl]-1-propan-2-yl-8-prop-1-en-2-yl-11,12-dihydro-10H-tetracen-5-one (CID 122680578) is (6aS,10aS,11aS)-4,6,6a,9,10a,11a-hexamethyl-7-methylidene-3-[3-(4-methylphenoxy)but-3-enyl]-1-propan-2-yl-8-prop-1-en-2-yl-11,12-dihydro-10H-tetracen-5-one.
What is the SMILES notation for (6aS,10aS,11aS)-4,6,6a,9,10a,11a-hexamethyl-7-methylidene-3-[3-(4-methylphenoxy)but-3-enyl]-1-propan-2-yl-8-prop-1-en-2-yl-11,12-dihydro-10H-tetracen-5-one?
The canonical SMILES for (6aS,10aS,11aS)-4,6,6a,9,10a,11a-hexamethyl-7-methylidene-3-[3-(4-methylphenoxy)but-3-enyl]-1-propan-2-yl-8-prop-1-en-2-yl-11,12-dihydro-10H-tetracen-5-one is C=C(CCc1cc(C(C)C)c2c(c1C)C(=O)C1=C(C)[C@@]3(C)C(=C)C(C(=C)C)=C(C)C[C@@]3(C)C[C@@]1(C)C2)Oc1ccc(C)cc1.
What is the InChIKey of (6aS,10aS,11aS)-4,6,6a,9,10a,11a-hexamethyl-7-methylidene-3-[3-(4-methylphenoxy)but-3-enyl]-1-propan-2-yl-8-prop-1-en-2-yl-11,12-dihydro-10H-tetracen-5-one?
The InChIKey is QBDBJXLOLNKSFK-BMBFPDSCSA-N. The full InChI is InChI=1S/C42H52O2/c1-24(2)34-20-32(17-16-28(7)44-33-18-14-26(5)15-19-33)29(8)37-35(34)22-40(11)23-41(12)21-27(6)36(25(3)4)30(9)42(41,13)31(10)38(40)39(37)43/h14-15,18-20,24H,3,7,9,16-17,21-23H2,1-2,4-6,8,10-13H3/t40-,41+,42-/m1/s1.
What are the key properties of (6aS,10aS,11aS)-4,6,6a,9,10a,11a-hexamethyl-7-methylidene-3-[3-(4-methylphenoxy)but-3-enyl]-1-propan-2-yl-8-prop-1-en-2-yl-11,12-dihydro-10H-tetracen-5-one?
(6aS,10aS,11aS)-4,6,6a,9,10a,11a-hexamethyl-7-methylidene-3-[3-(4-methylphenoxy)but-3-enyl]-1-propan-2-yl-8-prop-1-en-2-yl-11,12-dihydro-10H-tetracen-5-one has a molecular weight of 588.88 g/mol, XLogP of 11.28, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,10aS,11aS)-4,6,6a,9,10a,11a-hexamethyl-7-methylidene-3-[3-(4-methylphenoxy)but-3-enyl]-1-propan-2-yl-8-prop-1-en-2-yl-11,12-dihydro-10H-tetracen-5-one is sourced from PubChem (CID 122680578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).