(1S,2R,3R,5S,6R)-6-(methoxymethoxy)-2-[(1S)-1-(methoxymethoxy)but-3-enyl]-2-methyl-3-phenylsulfanyl-1,5-bis(prop-1-en-2-yl)cyclohexan-1-ol

C27H40O5S — CID 101348384

IUPAC(1S,2R,3R,5S,6R)-6-(methoxymethoxy)-2-[(1S)-1-(methoxymethoxy)but-3-enyl]-2-methyl-3-phenylsulfanyl-1,5-bis(prop-1-en-2-yl)cyclohexan-1-ol
SMILESC=CC[C@H](OCOC)[C@@]1(C)[C@H](Sc2ccccc2)C[C@@H](C(=C)C)[C@@H](OCOC)[C@]1(O)C(=C)C
InChIInChI=1S/C27H40O5S/c1-9-13-23(31-17-29-7)26(6)24(33-21-14-11-10-12-15-21)16-22(19(2)3)25(32-18-30-8)27(26,28)20(4)5/h9-12,14-15,22-25,28H,1-2,4,13,16-18H2,3,5-8H3/t22-,23-,24+,25+,26-,27+/m0/s1
InChIKeyFAMLKBWAPPACGS-GGSNJDJHSA-N
MW476.68 g/mol
LogP5.61
Rot. Bonds13

About (1S,2R,3R,5S,6R)-6-(methoxymethoxy)-2-[(1S)-1-(methoxymethoxy)but-3-enyl]-2-methyl-3-phenylsulfanyl-1,5-bis(prop-1-en-2-yl)cyclohexan-1-ol

(1S,2R,3R,5S,6R)-6-(methoxymethoxy)-2-[(1S)-1-(methoxymethoxy)but-3-enyl]-2-methyl-3-phenylsulfanyl-1,5-bis(prop-1-en-2-yl)cyclohexan-1-ol (PubChem CID 101348384) has the molecular formula C27H40O5S and a molecular weight of 476.68 g/mol. Its IUPAC name is (1S,2R,3R,5S,6R)-6-(methoxymethoxy)-2-[(1S)-1-(methoxymethoxy)but-3-enyl]-2-methyl-3-phenylsulfanyl-1,5-bis(prop-1-en-2-yl)cyclohexan-1-ol.

Molecular Properties

Compound Name(1S,2R,3R,5S,6R)-6-(methoxymethoxy)-2-[(1S)-1-(methoxymethoxy)but-3-enyl]-2-methyl-3-phenylsulfanyl-1,5-bis(prop-1-en-2-yl)cyclohexan-1-ol
PubChem CID101348384
Molecular FormulaC27H40O5S
Molecular Weight476.68 g/mol
Exact Mass476.26
IUPAC Name(1S,2R,3R,5S,6R)-6-(methoxymethoxy)-2-[(1S)-1-(methoxymethoxy)but-3-enyl]-2-methyl-3-phenylsulfanyl-1,5-bis(prop-1-en-2-yl)cyclohexan-1-ol
SMILESC=CC[C@H](OCOC)[C@@]1(C)[C@H](Sc2ccccc2)C[C@@H](C(=C)C)[C@@H](OCOC)[C@]1(O)C(=C)C
InChIInChI=1S/C27H40O5S/c1-9-13-23(31-17-29-7)26(6)24(33-21-14-11-10-12-15-21)16-22(19(2)3)25(32-18-30-8)27(26,28)20(4)5/h9-12,14-15,22-25,28H,1-2,4,13,16-18H2,3,5-8H3/t22-,23-,24+,25+,26-,27+/m0/s1
InChIKeyFAMLKBWAPPACGS-GGSNJDJHSA-N
XLogP5.61
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.68
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5S,6R)-6-(methoxymethoxy)-2-[(1S)-1-(methoxymethoxy)but-3-enyl]-2-methyl-3-phenylsulfanyl-1,5-bis(prop-1-en-2-yl)cyclohexan-1-ol?
The IUPAC name of (1S,2R,3R,5S,6R)-6-(methoxymethoxy)-2-[(1S)-1-(methoxymethoxy)but-3-enyl]-2-methyl-3-phenylsulfanyl-1,5-bis(prop-1-en-2-yl)cyclohexan-1-ol (CID 101348384) is (1S,2R,3R,5S,6R)-6-(methoxymethoxy)-2-[(1S)-1-(methoxymethoxy)but-3-enyl]-2-methyl-3-phenylsulfanyl-1,5-bis(prop-1-en-2-yl)cyclohexan-1-ol.
What is the SMILES notation for (1S,2R,3R,5S,6R)-6-(methoxymethoxy)-2-[(1S)-1-(methoxymethoxy)but-3-enyl]-2-methyl-3-phenylsulfanyl-1,5-bis(prop-1-en-2-yl)cyclohexan-1-ol?
The canonical SMILES for (1S,2R,3R,5S,6R)-6-(methoxymethoxy)-2-[(1S)-1-(methoxymethoxy)but-3-enyl]-2-methyl-3-phenylsulfanyl-1,5-bis(prop-1-en-2-yl)cyclohexan-1-ol is C=CC[C@H](OCOC)[C@@]1(C)[C@H](Sc2ccccc2)C[C@@H](C(=C)C)[C@@H](OCOC)[C@]1(O)C(=C)C.
What is the InChIKey of (1S,2R,3R,5S,6R)-6-(methoxymethoxy)-2-[(1S)-1-(methoxymethoxy)but-3-enyl]-2-methyl-3-phenylsulfanyl-1,5-bis(prop-1-en-2-yl)cyclohexan-1-ol?
The InChIKey is FAMLKBWAPPACGS-GGSNJDJHSA-N. The full InChI is InChI=1S/C27H40O5S/c1-9-13-23(31-17-29-7)26(6)24(33-21-14-11-10-12-15-21)16-22(19(2)3)25(32-18-30-8)27(26,28)20(4)5/h9-12,14-15,22-25,28H,1-2,4,13,16-18H2,3,5-8H3/t22-,23-,24+,25+,26-,27+/m0/s1.
What are the key properties of (1S,2R,3R,5S,6R)-6-(methoxymethoxy)-2-[(1S)-1-(methoxymethoxy)but-3-enyl]-2-methyl-3-phenylsulfanyl-1,5-bis(prop-1-en-2-yl)cyclohexan-1-ol?
(1S,2R,3R,5S,6R)-6-(methoxymethoxy)-2-[(1S)-1-(methoxymethoxy)but-3-enyl]-2-methyl-3-phenylsulfanyl-1,5-bis(prop-1-en-2-yl)cyclohexan-1-ol has a molecular weight of 476.68 g/mol, XLogP of 5.61, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5S,6R)-6-(methoxymethoxy)-2-[(1S)-1-(methoxymethoxy)but-3-enyl]-2-methyl-3-phenylsulfanyl-1,5-bis(prop-1-en-2-yl)cyclohexan-1-ol is sourced from PubChem (CID 101348384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).