(6S,7aR)-7a-[(4Z,5Z)-4-ethylidene-7-methylocta-5,7-dien-2-yl]-6-propyl-6,7-dihydro-1,3-benzodioxol-5-one

C21H30O3 — CID 126692801

IUPAC(6S,7aR)-7a-[(4Z,5Z)-4-ethylidene-7-methylocta-5,7-dien-2-yl]-6-propyl-6,7-dihydro-1,3-benzodioxol-5-one
SMILESC=C(C)/C=C\C(=C/C)CC(C)[C@]12C[C@H](CCC)C(=O)C=C1OCO2
InChIInChI=1S/C21H30O3/c1-6-8-18-13-21(20(12-19(18)22)23-14-24-21)16(5)11-17(7-2)10-9-15(3)4/h7,9-10,12,16,18H,3,6,8,11,13-14H2,1-2,4-5H3/b10-9-,17-7+/t16?,18-,21+/m0/s1
InChIKeyAXPGSWDLRCOAHK-ILMNOCGDSA-N
MW330.47 g/mol
LogP5.11
Rot. Bonds7

About (6S,7aR)-7a-[(4Z,5Z)-4-ethylidene-7-methylocta-5,7-dien-2-yl]-6-propyl-6,7-dihydro-1,3-benzodioxol-5-one

(6S,7aR)-7a-[(4Z,5Z)-4-ethylidene-7-methylocta-5,7-dien-2-yl]-6-propyl-6,7-dihydro-1,3-benzodioxol-5-one (PubChem CID 126692801) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (6S,7aR)-7a-[(4Z,5Z)-4-ethylidene-7-methylocta-5,7-dien-2-yl]-6-propyl-6,7-dihydro-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name(6S,7aR)-7a-[(4Z,5Z)-4-ethylidene-7-methylocta-5,7-dien-2-yl]-6-propyl-6,7-dihydro-1,3-benzodioxol-5-one
PubChem CID126692801
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(6S,7aR)-7a-[(4Z,5Z)-4-ethylidene-7-methylocta-5,7-dien-2-yl]-6-propyl-6,7-dihydro-1,3-benzodioxol-5-one
SMILESC=C(C)/C=C\C(=C/C)CC(C)[C@]12C[C@H](CCC)C(=O)C=C1OCO2
InChIInChI=1S/C21H30O3/c1-6-8-18-13-21(20(12-19(18)22)23-14-24-21)16(5)11-17(7-2)10-9-15(3)4/h7,9-10,12,16,18H,3,6,8,11,13-14H2,1-2,4-5H3/b10-9-,17-7+/t16?,18-,21+/m0/s1
InChIKeyAXPGSWDLRCOAHK-ILMNOCGDSA-N
XLogP5.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.47
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S,7aR)-7a-[(4Z,5Z)-4-ethylidene-7-methylocta-5,7-dien-2-yl]-6-propyl-6,7-dihydro-1,3-benzodioxol-5-one?
The IUPAC name of (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) is (6S,7aR)-7a-[(4Z,5Z)-4-ethylidene-7-methylocta-5,7-dien-2-yl]-6-propyl-6,7-dihydro-1,3-benzodioxol-5-one.
What is the SMILES notation for (6S,7aR)-7a-[(4Z,5Z)-4-ethylidene-7-methylocta-5,7-dien-2-yl]-6-propyl-6,7-dihydro-1,3-benzodioxol-5-one?
The canonical SMILES for (6S,7aR)-7a-[(4Z,5Z)-4-ethylidene-7-methylocta-5,7-dien-2-yl]-6-propyl-6,7-dihydro-1,3-benzodioxol-5-one is C=C(C)/C=C\C(=C/C)CC(C)[C@]12C[C@H](CCC)C(=O)C=C1OCO2.
What is the InChIKey of (6S,7aR)-7a-[(4Z,5Z)-4-ethylidene-7-methylocta-5,7-dien-2-yl]-6-propyl-6,7-dihydro-1,3-benzodioxol-5-one?
The InChIKey is AXPGSWDLRCOAHK-ILMNOCGDSA-N. The full InChI is InChI=1S/C21H30O3/c1-6-8-18-13-21(20(12-19(18)22)23-14-24-21)16(5)11-17(7-2)10-9-15(3)4/h7,9-10,12,16,18H,3,6,8,11,13-14H2,1-2,4-5H3/b10-9-,17-7+/t16?,18-,21+/m0/s1.
What are the key properties of (6S,7aR)-7a-[(4Z,5Z)-4-ethylidene-7-methylocta-5,7-dien-2-yl]-6-propyl-6,7-dihydro-1,3-benzodioxol-5-one?
(6S,7aR)-7a-[(4Z,5Z)-4-ethylidene-7-methylocta-5,7-dien-2-yl]-6-propyl-6,7-dihydro-1,3-benzodioxol-5-one has a molecular weight of 330.47 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7aR)-7a-[(4Z,5Z)-4-ethylidene-7-methylocta-5,7-dien-2-yl]-6-propyl-6,7-dihydro-1,3-benzodioxol-5-one is sourced from PubChem (CID 126692801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).