(3R)-3-[(E)-3-[(2E,4Z)-hexa-2,4-dien-3-yl]sulfanylprop-1-enyl]-6-methyl-2-[(Z)-prop-1-enyl]-3,4,6,7-tetrahydro-2H-chromene

C22H30OS — CID 142047007

IUPAC(3R)-3-[(E)-3-[(2E,4Z)-hexa-2,4-dien-3-yl]sulfanylprop-1-enyl]-6-methyl-2-[(Z)-prop-1-enyl]-3,4,6,7-tetrahydro-2H-chromene
SMILESC/C=C\C(=C/C)SC/C=C/[C@H]1CC2=CC(C)CC=C2OC1/C=C\C
InChIInChI=1S/C22H30OS/c1-5-9-20(7-3)24-14-8-11-18-16-19-15-17(4)12-13-22(19)23-21(18)10-6-2/h5-11,13,15,17-18,21H,12,14,16H2,1-4H3/b9-5-,10-6-,11-8+,20-7+/t17?,18-,21?/m0/s1
InChIKeyXPZSJUBITDNMQQ-FPCDXBHOSA-N
MW342.55 g/mol
LogP6.59
Rot. Bonds6

About (3R)-3-[(E)-3-[(2E,4Z)-hexa-2,4-dien-3-yl]sulfanylprop-1-enyl]-6-methyl-2-[(Z)-prop-1-enyl]-3,4,6,7-tetrahydro-2H-chromene

(3R)-3-[(E)-3-[(2E,4Z)-hexa-2,4-dien-3-yl]sulfanylprop-1-enyl]-6-methyl-2-[(Z)-prop-1-enyl]-3,4,6,7-tetrahydro-2H-chromene (PubChem CID 142047007) has the molecular formula C22H30OS and a molecular weight of 342.55 g/mol. Its IUPAC name is (3R)-3-[(E)-3-[(2E,4Z)-hexa-2,4-dien-3-yl]sulfanylprop-1-enyl]-6-methyl-2-[(Z)-prop-1-enyl]-3,4,6,7-tetrahydro-2H-chromene.

Molecular Properties

Compound Name(3R)-3-[(E)-3-[(2E,4Z)-hexa-2,4-dien-3-yl]sulfanylprop-1-enyl]-6-methyl-2-[(Z)-prop-1-enyl]-3,4,6,7-tetrahydro-2H-chromene
PubChem CID142047007
Molecular FormulaC22H30OS
Molecular Weight342.55 g/mol
Exact Mass342.20
IUPAC Name(3R)-3-[(E)-3-[(2E,4Z)-hexa-2,4-dien-3-yl]sulfanylprop-1-enyl]-6-methyl-2-[(Z)-prop-1-enyl]-3,4,6,7-tetrahydro-2H-chromene
SMILESC/C=C\C(=C/C)SC/C=C/[C@H]1CC2=CC(C)CC=C2OC1/C=C\C
InChIInChI=1S/C22H30OS/c1-5-9-20(7-3)24-14-8-11-18-16-19-15-17(4)12-13-22(19)23-21(18)10-6-2/h5-11,13,15,17-18,21H,12,14,16H2,1-4H3/b9-5-,10-6-,11-8+,20-7+/t17?,18-,21?/m0/s1
InChIKeyXPZSJUBITDNMQQ-FPCDXBHOSA-N
XLogP6.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.55
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E,3Z)-3-ethylidene-2-prop-2-enylidene-4a,8a-dihydro-4H-chromene
CID 87415159
1-(1,7,8,8a-Tetrahydronaphthalen-2-ylsulfanyl)-4-cyclohexyloxy-1,2,7,8-tetrahydronaphthalene
CID 123557022
1-[5-But-2-enylidene-4-(cyclohexylmethoxy)-6-methylidenecyclohexa-1,3-dien-1-yl]-1-methylthiolane
CID 123741938
1-(4-Butoxy-8,8a-dihydronaphthalen-1-yl)thiolan-1-ium
CID 140711568
[4-(Cyclohexylmethoxy)cyclohexa-2,4-dien-1-yl]-pentylsulfanium
CID 145173370
2-(Cyclohexylmethoxy)-5-pentylsulfanylcyclohexa-1,3-diene
CID 145173371

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(E)-3-[(2E,4Z)-hexa-2,4-dien-3-yl]sulfanylprop-1-enyl]-6-methyl-2-[(Z)-prop-1-enyl]-3,4,6,7-tetrahydro-2H-chromene?
The IUPAC name of (3R)-3-[(E)-3-[(2E,4Z)-hexa-2,4-dien-3-yl]sulfanylprop-1-enyl]-6-methyl-2-[(Z)-prop-1-enyl]-3,4,6,7-tetrahydro-2H-chromene (CID 142047007) is (3R)-3-[(E)-3-[(2E,4Z)-hexa-2,4-dien-3-yl]sulfanylprop-1-enyl]-6-methyl-2-[(Z)-prop-1-enyl]-3,4,6,7-tetrahydro-2H-chromene.
What is the SMILES notation for (3R)-3-[(E)-3-[(2E,4Z)-hexa-2,4-dien-3-yl]sulfanylprop-1-enyl]-6-methyl-2-[(Z)-prop-1-enyl]-3,4,6,7-tetrahydro-2H-chromene?
The canonical SMILES for (3R)-3-[(E)-3-[(2E,4Z)-hexa-2,4-dien-3-yl]sulfanylprop-1-enyl]-6-methyl-2-[(Z)-prop-1-enyl]-3,4,6,7-tetrahydro-2H-chromene is C/C=C\C(=C/C)SC/C=C/[C@H]1CC2=CC(C)CC=C2OC1/C=C\C.
What is the InChIKey of (3R)-3-[(E)-3-[(2E,4Z)-hexa-2,4-dien-3-yl]sulfanylprop-1-enyl]-6-methyl-2-[(Z)-prop-1-enyl]-3,4,6,7-tetrahydro-2H-chromene?
The InChIKey is XPZSJUBITDNMQQ-FPCDXBHOSA-N. The full InChI is InChI=1S/C22H30OS/c1-5-9-20(7-3)24-14-8-11-18-16-19-15-17(4)12-13-22(19)23-21(18)10-6-2/h5-11,13,15,17-18,21H,12,14,16H2,1-4H3/b9-5-,10-6-,11-8+,20-7+/t17?,18-,21?/m0/s1.
What are the key properties of (3R)-3-[(E)-3-[(2E,4Z)-hexa-2,4-dien-3-yl]sulfanylprop-1-enyl]-6-methyl-2-[(Z)-prop-1-enyl]-3,4,6,7-tetrahydro-2H-chromene?
(3R)-3-[(E)-3-[(2E,4Z)-hexa-2,4-dien-3-yl]sulfanylprop-1-enyl]-6-methyl-2-[(Z)-prop-1-enyl]-3,4,6,7-tetrahydro-2H-chromene has a molecular weight of 342.55 g/mol, XLogP of 6.59, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(E)-3-[(2E,4Z)-hexa-2,4-dien-3-yl]sulfanylprop-1-enyl]-6-methyl-2-[(Z)-prop-1-enyl]-3,4,6,7-tetrahydro-2H-chromene is sourced from PubChem (CID 142047007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).