(2aS,3aR,7aR,8aS)-2a,7,7a-trimethyl-2-methylidene-1,3a,4,8a-tetrahydrocyclobuta[b]naphthalene-3,5,8-trione

C16H18O3 — CID 16747790

IUPAC(2aS,3aR,7aR,8aS)-2a,7,7a-trimethyl-2-methylidene-1,3a,4,8a-tetrahydrocyclobuta[b]naphthalene-3,5,8-trione
SMILESC=C1C[C@@H]2C(=O)[C@@]3(C)C(C)=CC(=O)C[C@H]3C(=O)[C@]12C
InChIInChI=1S/C16H18O3/c1-8-5-10(17)7-12-14(19)16(4)9(2)6-11(16)13(18)15(8,12)3/h5,11-12H,2,6-7H2,1,3-4H3/t11-,12+,15+,16-/m1/s1
InChIKeyQPUGURUMSYHWDC-GUYJKWIASA-N
MW258.32 g/mol
LogP2.26
Rot. Bonds

About (2aS,3aR,7aR,8aS)-2a,7,7a-trimethyl-2-methylidene-1,3a,4,8a-tetrahydrocyclobuta[b]naphthalene-3,5,8-trione

(2aS,3aR,7aR,8aS)-2a,7,7a-trimethyl-2-methylidene-1,3a,4,8a-tetrahydrocyclobuta[b]naphthalene-3,5,8-trione (PubChem CID 16747790) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is (2aS,3aR,7aR,8aS)-2a,7,7a-trimethyl-2-methylidene-1,3a,4,8a-tetrahydrocyclobuta[b]naphthalene-3,5,8-trione.

Molecular Properties

Compound Name(2aS,3aR,7aR,8aS)-2a,7,7a-trimethyl-2-methylidene-1,3a,4,8a-tetrahydrocyclobuta[b]naphthalene-3,5,8-trione
PubChem CID16747790
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name(2aS,3aR,7aR,8aS)-2a,7,7a-trimethyl-2-methylidene-1,3a,4,8a-tetrahydrocyclobuta[b]naphthalene-3,5,8-trione
SMILESC=C1C[C@@H]2C(=O)[C@@]3(C)C(C)=CC(=O)C[C@H]3C(=O)[C@]12C
InChIInChI=1S/C16H18O3/c1-8-5-10(17)7-12-14(19)16(4)9(2)6-11(16)13(18)15(8,12)3/h5,11-12H,2,6-7H2,1,3-4H3/t11-,12+,15+,16-/m1/s1
InChIKeyQPUGURUMSYHWDC-GUYJKWIASA-N
XLogP2.26
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 11401100
(4S)-3,4-dimethylcyclopent-2-en-1-one
CID 86310528
6-hydroxy-5,6-dimethylcyclohex-4-ene-1,3-dione
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3,4,4,6,6-pentamethylcyclohept-2-en-1-one
CID 145158727
1,4,7-trimethylbicyclo[3.2.1]oct-6-en-8-one
CID 121221889
(8R,9S,10S,13S,14S,16R)-16-fluoro-4-methoxy-1,10,13-trimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 70386816
(3S,5R,6R)-6,10-dimethyl-3-prop-1-en-2-ylspiro[4.5]dec-9-en-8-one
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3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)cyclohex-2-en-1-one
CID 14576584
S-[(8R,9S,10S,13S,14S,16R)-16-fluoro-1,10,13-trimethyl-6-methylidene-3,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-4-yl] ethanethioate
CID 88624082
(6S,6aR)-6-hydroxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one
CID 101073822
(8R,9S,10S,13S,14S)-4-chloro-16-fluoro-1,10,13-trimethyl-7-methylidene-6,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 18632053

Frequently Asked Questions

What is the IUPAC name of (2aS,3aR,7aR,8aS)-2a,7,7a-trimethyl-2-methylidene-1,3a,4,8a-tetrahydrocyclobuta[b]naphthalene-3,5,8-trione?
The IUPAC name of (2aS,3aR,7aR,8aS)-2a,7,7a-trimethyl-2-methylidene-1,3a,4,8a-tetrahydrocyclobuta[b]naphthalene-3,5,8-trione (CID 16747790) is (2aS,3aR,7aR,8aS)-2a,7,7a-trimethyl-2-methylidene-1,3a,4,8a-tetrahydrocyclobuta[b]naphthalene-3,5,8-trione.
What is the SMILES notation for (2aS,3aR,7aR,8aS)-2a,7,7a-trimethyl-2-methylidene-1,3a,4,8a-tetrahydrocyclobuta[b]naphthalene-3,5,8-trione?
The canonical SMILES for (2aS,3aR,7aR,8aS)-2a,7,7a-trimethyl-2-methylidene-1,3a,4,8a-tetrahydrocyclobuta[b]naphthalene-3,5,8-trione is C=C1C[C@@H]2C(=O)[C@@]3(C)C(C)=CC(=O)C[C@H]3C(=O)[C@]12C.
What is the InChIKey of (2aS,3aR,7aR,8aS)-2a,7,7a-trimethyl-2-methylidene-1,3a,4,8a-tetrahydrocyclobuta[b]naphthalene-3,5,8-trione?
The InChIKey is QPUGURUMSYHWDC-GUYJKWIASA-N. The full InChI is InChI=1S/C16H18O3/c1-8-5-10(17)7-12-14(19)16(4)9(2)6-11(16)13(18)15(8,12)3/h5,11-12H,2,6-7H2,1,3-4H3/t11-,12+,15+,16-/m1/s1.
What are the key properties of (2aS,3aR,7aR,8aS)-2a,7,7a-trimethyl-2-methylidene-1,3a,4,8a-tetrahydrocyclobuta[b]naphthalene-3,5,8-trione?
(2aS,3aR,7aR,8aS)-2a,7,7a-trimethyl-2-methylidene-1,3a,4,8a-tetrahydrocyclobuta[b]naphthalene-3,5,8-trione has a molecular weight of 258.32 g/mol, XLogP of 2.26, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2aS,3aR,7aR,8aS)-2a,7,7a-trimethyl-2-methylidene-1,3a,4,8a-tetrahydrocyclobuta[b]naphthalene-3,5,8-trione is sourced from PubChem (CID 16747790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).