(1S,4R,7R,9S,11S,13R)-7,13-bis(prop-1-en-2-yl)-10,16-dioxatetracyclo[7.6.1.01,11.04,9]hexadecane-4,11-diol

C20H30O4 — CID 50915560

IUPAC(1S,4R,7R,9S,11S,13R)-7,13-bis(prop-1-en-2-yl)-10,16-dioxatetracyclo[7.6.1.01,11.04,9]hexadecane-4,11-diol
SMILESC=C(C)[C@@H]1CC[C@@]2(O)CC[C@@]34CC[C@@H](C(=C)C)C[C@]3(O)O[C@]2(C1)O4
InChIInChI=1S/C20H30O4/c1-13(2)15-6-8-18-10-9-17(21)7-5-16(14(3)4)12-20(17,23-18)24-19(18,22)11-15/h15-16,21-22H,1,3,5-12H2,2,4H3/t15-,16-,17-,18+,19+,20+/m1/s1
InChIKeyPEUJAEIFSGTESD-MUJBESKKSA-N
MW334.46 g/mol
LogP3.43
Rot. Bonds2

About (1S,4R,7R,9S,11S,13R)-7,13-bis(prop-1-en-2-yl)-10,16-dioxatetracyclo[7.6.1.01,11.04,9]hexadecane-4,11-diol

(1S,4R,7R,9S,11S,13R)-7,13-bis(prop-1-en-2-yl)-10,16-dioxatetracyclo[7.6.1.01,11.04,9]hexadecane-4,11-diol (PubChem CID 50915560) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (1S,4R,7R,9S,11S,13R)-7,13-bis(prop-1-en-2-yl)-10,16-dioxatetracyclo[7.6.1.01,11.04,9]hexadecane-4,11-diol.

Molecular Properties

Compound Name(1S,4R,7R,9S,11S,13R)-7,13-bis(prop-1-en-2-yl)-10,16-dioxatetracyclo[7.6.1.01,11.04,9]hexadecane-4,11-diol
PubChem CID50915560
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(1S,4R,7R,9S,11S,13R)-7,13-bis(prop-1-en-2-yl)-10,16-dioxatetracyclo[7.6.1.01,11.04,9]hexadecane-4,11-diol
SMILESC=C(C)[C@@H]1CC[C@@]2(O)CC[C@@]34CC[C@@H](C(=C)C)C[C@]3(O)O[C@]2(C1)O4
InChIInChI=1S/C20H30O4/c1-13(2)15-6-8-18-10-9-17(21)7-5-16(14(3)4)12-20(17,23-18)24-19(18,22)11-15/h15-16,21-22H,1,3,5-12H2,2,4H3/t15-,16-,17-,18+,19+,20+/m1/s1
InChIKeyPEUJAEIFSGTESD-MUJBESKKSA-N
XLogP3.43
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,4R,7R,9S,11S,13R)-7,13-bis(prop-1-en-2-yl)-10,16-dioxatetracyclo[7.6.1.01,11.04,9]hexadecane-4,11-diol with MolForge

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Related Compounds

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CID 139091680
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CID 102090505
4-[(6R,9R)-6-methyl-9-prop-1-en-2-yl-1,4-dioxaspiro[4.5]decan-6-yl]butanenitrile
CID 10355401
1-methyl-4-prop-1-en-2-ylcyclohexan-1-amine
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CID 163013816
(1S,4R,4aR,6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-1,2,3,4,5,6,7,8-octahydronaphthalene-1,4a-diol
CID 162963435
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CID 53297421
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CID 71719409

Frequently Asked Questions

What is the IUPAC name of (1S,4R,7R,9S,11S,13R)-7,13-bis(prop-1-en-2-yl)-10,16-dioxatetracyclo[7.6.1.01,11.04,9]hexadecane-4,11-diol?
The IUPAC name of (1S,4R,7R,9S,11S,13R)-7,13-bis(prop-1-en-2-yl)-10,16-dioxatetracyclo[7.6.1.01,11.04,9]hexadecane-4,11-diol (CID 50915560) is (1S,4R,7R,9S,11S,13R)-7,13-bis(prop-1-en-2-yl)-10,16-dioxatetracyclo[7.6.1.01,11.04,9]hexadecane-4,11-diol.
What is the SMILES notation for (1S,4R,7R,9S,11S,13R)-7,13-bis(prop-1-en-2-yl)-10,16-dioxatetracyclo[7.6.1.01,11.04,9]hexadecane-4,11-diol?
The canonical SMILES for (1S,4R,7R,9S,11S,13R)-7,13-bis(prop-1-en-2-yl)-10,16-dioxatetracyclo[7.6.1.01,11.04,9]hexadecane-4,11-diol is C=C(C)[C@@H]1CC[C@@]2(O)CC[C@@]34CC[C@@H](C(=C)C)C[C@]3(O)O[C@]2(C1)O4.
What is the InChIKey of (1S,4R,7R,9S,11S,13R)-7,13-bis(prop-1-en-2-yl)-10,16-dioxatetracyclo[7.6.1.01,11.04,9]hexadecane-4,11-diol?
The InChIKey is PEUJAEIFSGTESD-MUJBESKKSA-N. The full InChI is InChI=1S/C20H30O4/c1-13(2)15-6-8-18-10-9-17(21)7-5-16(14(3)4)12-20(17,23-18)24-19(18,22)11-15/h15-16,21-22H,1,3,5-12H2,2,4H3/t15-,16-,17-,18+,19+,20+/m1/s1.
What are the key properties of (1S,4R,7R,9S,11S,13R)-7,13-bis(prop-1-en-2-yl)-10,16-dioxatetracyclo[7.6.1.01,11.04,9]hexadecane-4,11-diol?
(1S,4R,7R,9S,11S,13R)-7,13-bis(prop-1-en-2-yl)-10,16-dioxatetracyclo[7.6.1.01,11.04,9]hexadecane-4,11-diol has a molecular weight of 334.46 g/mol, XLogP of 3.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7R,9S,11S,13R)-7,13-bis(prop-1-en-2-yl)-10,16-dioxatetracyclo[7.6.1.01,11.04,9]hexadecane-4,11-diol is sourced from PubChem (CID 50915560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).