6-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylhept-2-en-4-one

C18H26O3 — CID 139256436

IUPAC6-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylhept-2-en-4-one
SMILESCC(C)=CC(=O)CC(C)C1=CC=C(C)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C18H26O3/c1-11(2)9-14(19)10-13(4)15-8-7-12(3)16-17(15)21-18(5,6)20-16/h7-9,13,16-17H,10H2,1-6H3/t13?,16-,17+/m0/s1
InChIKeyBBVWTGZJUCSJNE-ZMKYACIDSA-N
MW290.40 g/mol
LogP3.95
Rot. Bonds4

About 6-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylhept-2-en-4-one

6-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylhept-2-en-4-one (PubChem CID 139256436) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is 6-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylhept-2-en-4-one.

Molecular Properties

Compound Name6-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylhept-2-en-4-one
PubChem CID139256436
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name6-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylhept-2-en-4-one
SMILESCC(C)=CC(=O)CC(C)C1=CC=C(C)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C18H26O3/c1-11(2)9-14(19)10-13(4)15-8-7-12(3)16-17(15)21-18(5,6)20-16/h7-9,13,16-17H,10H2,1-6H3/t13?,16-,17+/m0/s1
InChIKeyBBVWTGZJUCSJNE-ZMKYACIDSA-N
XLogP3.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3aS,6E,7aR)-2,2-dimethyl-6-propylidene-7,7a-dihydro-3aH-1,3-benzodioxole-5-carbaldehyde
CID 9991103
1-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-5-methylhex-4-en-3-one
CID 45113834
2'-(2,4-dimethyl-3-oxopentan-2-yl)-4',4',6',6'-tetramethylspiro[1,3-dioxolane-2,7'-3H-indene]-5'-one
CID 10784768
methyl (E)-3-methyl-4-oxo-5-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)pent-2-enoate
CID 11131090
3-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylcyclopentan-1-one
CID 71813619
4-Methoxy-5-propoxypentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),3(8),9,11,16(20)-pentaen-15-one
CID 18669750
ethyl 4-[(3aS,4S,7S,7aR)-2,2-dimethyl-7-(2-oxoethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methylbut-2-enoate
CID 57116762
(4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 58713735
(6S,7aR)-7a-[(4Z,5Z)-4-ethylidene-7-methylocta-5,7-dien-2-yl]-6-propyl-6,7-dihydro-1,3-benzodioxol-5-one
CID 126692801
(4R,4'aS)-4-ethenyl-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one;ethene
CID 142958494
methyl (E)-3-methyl-4,5-dioxo-5-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)pent-2-enoate
CID 10947678
1-[(1S,2E,4E,8E,12S,13R)-13-(methoxymethoxy)-5,9,13-trimethyl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-trien-2-yl]ethanone
CID 11268079

Frequently Asked Questions

What is the IUPAC name of 6-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylhept-2-en-4-one?
The IUPAC name of 6-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylhept-2-en-4-one (CID 139256436) is 6-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylhept-2-en-4-one.
What is the SMILES notation for 6-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylhept-2-en-4-one?
The canonical SMILES for 6-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylhept-2-en-4-one is CC(C)=CC(=O)CC(C)C1=CC=C(C)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of 6-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylhept-2-en-4-one?
The InChIKey is BBVWTGZJUCSJNE-ZMKYACIDSA-N. The full InChI is InChI=1S/C18H26O3/c1-11(2)9-14(19)10-13(4)15-8-7-12(3)16-17(15)21-18(5,6)20-16/h7-9,13,16-17H,10H2,1-6H3/t13?,16-,17+/m0/s1.
What are the key properties of 6-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylhept-2-en-4-one?
6-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylhept-2-en-4-one has a molecular weight of 290.40 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylhept-2-en-4-one is sourced from PubChem (CID 139256436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).