2-[(1R,4aS,5S)-5-(1,3-dithian-2-yl)-5-hydroxy-1,4a,6-trimethyl-8,8a-dihydro-4H-naphthalen-1-yl]ethane-1,1-diol

C19H30O3S2 — CID 91051487

IUPAC2-[(1R,4aS,5S)-5-(1,3-dithian-2-yl)-5-hydroxy-1,4a,6-trimethyl-8,8a-dihydro-4H-naphthalen-1-yl]ethane-1,1-diol
SMILESCC1=CCC2[C@](C)(CC(O)O)C=CC[C@]2(C)[C@]1(O)C1SCCCS1
InChIInChI=1S/C19H30O3S2/c1-13-6-7-14-17(2,12-15(20)21)8-4-9-18(14,3)19(13,22)16-23-10-5-11-24-16/h4,6,8,14-16,20-22H,5,7,9-12H2,1-3H3/t14?,17-,18-,19+/m0/s1
InChIKeyTZKBQNISFGBYTN-BIAVLDQUSA-N
MW370.58 g/mol
LogP3.55
Rot. Bonds3

About 2-[(1R,4aS,5S)-5-(1,3-dithian-2-yl)-5-hydroxy-1,4a,6-trimethyl-8,8a-dihydro-4H-naphthalen-1-yl]ethane-1,1-diol

2-[(1R,4aS,5S)-5-(1,3-dithian-2-yl)-5-hydroxy-1,4a,6-trimethyl-8,8a-dihydro-4H-naphthalen-1-yl]ethane-1,1-diol (PubChem CID 91051487) has the molecular formula C19H30O3S2 and a molecular weight of 370.58 g/mol. Its IUPAC name is 2-[(1R,4aS,5S)-5-(1,3-dithian-2-yl)-5-hydroxy-1,4a,6-trimethyl-8,8a-dihydro-4H-naphthalen-1-yl]ethane-1,1-diol.

Molecular Properties

Compound Name2-[(1R,4aS,5S)-5-(1,3-dithian-2-yl)-5-hydroxy-1,4a,6-trimethyl-8,8a-dihydro-4H-naphthalen-1-yl]ethane-1,1-diol
PubChem CID91051487
Molecular FormulaC19H30O3S2
Molecular Weight370.58 g/mol
Exact Mass370.16
IUPAC Name2-[(1R,4aS,5S)-5-(1,3-dithian-2-yl)-5-hydroxy-1,4a,6-trimethyl-8,8a-dihydro-4H-naphthalen-1-yl]ethane-1,1-diol
SMILESCC1=CCC2[C@](C)(CC(O)O)C=CC[C@]2(C)[C@]1(O)C1SCCCS1
InChIInChI=1S/C19H30O3S2/c1-13-6-7-14-17(2,12-15(20)21)8-4-9-18(14,3)19(13,22)16-23-10-5-11-24-16/h4,6,8,14-16,20-22H,5,7,9-12H2,1-3H3/t14?,17-,18-,19+/m0/s1
InChIKeyTZKBQNISFGBYTN-BIAVLDQUSA-N
XLogP3.55
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.58
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2-[(1R,4aS,5S)-5-(1,3-dithian-2-yl)-5-hydroxy-1,4a,6-trimethyl-8,8a-dihydro-4H-naphthalen-1-yl]ethane-1,1-diol?
The IUPAC name of 2-[(1R,4aS,5S)-5-(1,3-dithian-2-yl)-5-hydroxy-1,4a,6-trimethyl-8,8a-dihydro-4H-naphthalen-1-yl]ethane-1,1-diol (CID 91051487) is 2-[(1R,4aS,5S)-5-(1,3-dithian-2-yl)-5-hydroxy-1,4a,6-trimethyl-8,8a-dihydro-4H-naphthalen-1-yl]ethane-1,1-diol.
What is the SMILES notation for 2-[(1R,4aS,5S)-5-(1,3-dithian-2-yl)-5-hydroxy-1,4a,6-trimethyl-8,8a-dihydro-4H-naphthalen-1-yl]ethane-1,1-diol?
The canonical SMILES for 2-[(1R,4aS,5S)-5-(1,3-dithian-2-yl)-5-hydroxy-1,4a,6-trimethyl-8,8a-dihydro-4H-naphthalen-1-yl]ethane-1,1-diol is CC1=CCC2[C@](C)(CC(O)O)C=CC[C@]2(C)[C@]1(O)C1SCCCS1.
What is the InChIKey of 2-[(1R,4aS,5S)-5-(1,3-dithian-2-yl)-5-hydroxy-1,4a,6-trimethyl-8,8a-dihydro-4H-naphthalen-1-yl]ethane-1,1-diol?
The InChIKey is TZKBQNISFGBYTN-BIAVLDQUSA-N. The full InChI is InChI=1S/C19H30O3S2/c1-13-6-7-14-17(2,12-15(20)21)8-4-9-18(14,3)19(13,22)16-23-10-5-11-24-16/h4,6,8,14-16,20-22H,5,7,9-12H2,1-3H3/t14?,17-,18-,19+/m0/s1.
What are the key properties of 2-[(1R,4aS,5S)-5-(1,3-dithian-2-yl)-5-hydroxy-1,4a,6-trimethyl-8,8a-dihydro-4H-naphthalen-1-yl]ethane-1,1-diol?
2-[(1R,4aS,5S)-5-(1,3-dithian-2-yl)-5-hydroxy-1,4a,6-trimethyl-8,8a-dihydro-4H-naphthalen-1-yl]ethane-1,1-diol has a molecular weight of 370.58 g/mol, XLogP of 3.55, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4aS,5S)-5-(1,3-dithian-2-yl)-5-hydroxy-1,4a,6-trimethyl-8,8a-dihydro-4H-naphthalen-1-yl]ethane-1,1-diol is sourced from PubChem (CID 91051487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).